Molecule SMILES: [O-]C(=O)C(=[NH2+])N1CCC1
Rotational constants A, B, C (GHz): 3.29832, 1.21008, 0.90034
Dipole moment mu (Debye): 9.081
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1245.8662
Zero-point vibrational energy (Hartree): 0.136235
Internal energy at 0 K (Hartree): -455.169062
Internal energy at 298.15 K (Hartree): -455.160311
Enthalpy at 298.15 K (Hartree): -455.159367
Free energy at 298.15 K (Hartree): -455.203011
Heat capacity at 298.15 K (cal/mol K): 31.598
Atomization energy at 0 K (kcal/mol): -1654.200320242
Atomization energy at 298.15 K (kcal/mol): -1663.817523176
Atomization enthalpy at 298.15 K (kcal/mol): -1673.300439184
Atomization free energy at 298.15 K (kcal/mol): -1538.747449368