Molecule SMILES: CN1C2C3CC(C23)C1=O
Rotational constants A, B, C (GHz): 2.81506, 1.83835, 1.37669
Dipole moment mu (Debye): 3.7416
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 969.501
Zero-point vibrational energy (Hartree): 0.149894
Internal energy at 0 K (Hartree): -401.954754
Internal energy at 298.15 K (Hartree): -401.947414
Enthalpy at 298.15 K (Hartree): -401.94647
Free energy at 298.15 K (Hartree): -401.986502
Heat capacity at 298.15 K (cal/mol K): 28.774
Atomization energy at 0 K (kcal/mol): -1805.000145577
Atomization energy at 298.15 K (kcal/mol): -1816.392571472
Atomization enthalpy at 298.15 K (kcal/mol): -1826.468483485
Atomization free energy at 298.15 K (kcal/mol): -1682.044777099