Molecule SMILES: [O-]C(=O)CC1CC2[NH2+]C12
Rotational constants A, B, C (GHz): 4.05127, 1.01056, 0.90789
Dipole moment mu (Debye): 16.2069
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.152
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.133
Electronic spatial extent r2 (Bohr^2): 1274.862
Zero-point vibrational energy (Hartree): 0.147319
Internal energy at 0 K (Hartree): -438.998187
Internal energy at 298.15 K (Hartree): -438.989934
Enthalpy at 298.15 K (Hartree): -438.98899
Free energy at 298.15 K (Hartree): -439.032356
Heat capacity at 298.15 K (cal/mol K): 31.078
Atomization energy at 0 K (kcal/mol): -1695.578891211
Atomization energy at 298.15 K (kcal/mol): -1706.3977738801
Atomization enthalpy at 298.15 K (kcal/mol): -1716.473685893
Atomization free energy at 298.15 K (kcal/mol): -1573.88669835