Molecule SMILES: [O-]C(=O)C1CC2[NH2+]C2C1
Rotational constants A, B, C (GHz): 3.1671, 1.34745, 1.26532
Dipole moment mu (Debye): 6.9169
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1049.9794
Zero-point vibrational energy (Hartree): 0.150613
Internal energy at 0 K (Hartree): -439.119239
Internal energy at 298.15 K (Hartree): -439.111913
Enthalpy at 298.15 K (Hartree): -439.110968
Free energy at 298.15 K (Hartree): -439.15116
Heat capacity at 298.15 K (cal/mol K): 28.853
Atomization energy at 0 K (kcal/mol): -1771.5401106791
Atomization energy at 298.15 K (kcal/mol): -1782.9406941911
Atomization enthalpy at 298.15 K (kcal/mol): -1793.015978695
Atomization free energy at 298.15 K (kcal/mol): -1648.4372775861