Molecule SMILES: OC(C=O)C1C2CCN12
Rotational constants A, B, C (GHz): 3.52703, 1.0838, 0.97841
Dipole moment mu (Debye): 2.2626
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1234.4258
Zero-point vibrational energy (Hartree): 0.146978
Internal energy at 0 K (Hartree): -439.033155
Internal energy at 298.15 K (Hartree): -439.024773
Enthalpy at 298.15 K (Hartree): -439.023829
Free energy at 298.15 K (Hartree): -439.066806
Heat capacity at 298.15 K (cal/mol K): 31.255
Atomization energy at 0 K (kcal/mol): -1717.5216259231
Atomization energy at 298.15 K (kcal/mol): -1728.259559931
Atomization enthalpy at 298.15 K (kcal/mol): -1738.335471944
Atomization free energy at 298.15 K (kcal/mol): -1595.5043834