Molecule SMILES: [O-]C(=O)CCC1C[NH2+]1
Rotational constants A, B, C (GHz): 4.55581, 1.2606, 1.06654
Dipole moment mu (Debye): 6.9539
Isotropic polarizability alpha (Bohr^3): 64.85
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1089.2769
Zero-point vibrational energy (Hartree): 0.143054
Internal energy at 0 K (Hartree): -401.014924
Internal energy at 298.15 K (Hartree): -401.007127
Enthalpy at 298.15 K (Hartree): -401.006183
Free energy at 298.15 K (Hartree): -401.047738
Heat capacity at 298.15 K (cal/mol K): 28.481
Atomization energy at 0 K (kcal/mol): -1609.9295602921
Atomization energy at 298.15 K (kcal/mol): -1620.1454068121
Atomization enthalpy at 298.15 K (kcal/mol): -1629.628950329
Atomization free energy at 298.15 K (kcal/mol): -1496.514211141