Molecule SMILES: CCN1CC1C(=O)C=O
Rotational constants A, B, C (GHz): 3.49832, 0.90795, 0.84876
Dipole moment mu (Debye): 1.2334
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0999
HOMO-LUMO gap (Hartree): 0.1374
Electronic spatial extent r2 (Bohr^2): 1422.2365
Zero-point vibrational energy (Hartree): 0.144983
Internal energy at 0 K (Hartree): -439.070825
Internal energy at 298.15 K (Hartree): -439.061313
Enthalpy at 298.15 K (Hartree): -439.060368
Free energy at 298.15 K (Hartree): -439.106055
Heat capacity at 298.15 K (cal/mol K): 33.436
Atomization energy at 0 K (kcal/mol): -1741.1598899531
Atomization energy at 298.15 K (kcal/mol): -1751.188738791
Atomization enthalpy at 298.15 K (kcal/mol): -1761.264023295
Atomization free energy at 298.15 K (kcal/mol): -1620.1334841411