Molecule SMILES: [O-]C(=O)CC1C[NH2+]1
Rotational constants A, B, C (GHz): 6.58416, 1.72437, 1.46603
Dipole moment mu (Debye): 5.7371
Isotropic polarizability alpha (Bohr^3): 53.84
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 801.0763
Zero-point vibrational energy (Hartree): 0.114635
Internal energy at 0 K (Hartree): -361.724921
Internal energy at 298.15 K (Hartree): -361.71833
Enthalpy at 298.15 K (Hartree): -361.717386
Free energy at 298.15 K (Hartree): -361.755825
Heat capacity at 298.15 K (cal/mol K): 23.818
Atomization energy at 0 K (kcal/mol): -1332.140738627
Atomization energy at 298.15 K (kcal/mol): -1340.44707526
Atomization enthalpy at 298.15 K (kcal/mol): -1348.152258271
Atomization free energy at 298.15 K (kcal/mol): -1240.024927463