Molecule SMILES: CC1C2N1C1(CC1)C2=O
Rotational constants A, B, C (GHz): 2.72285, 1.44858, 1.08404
Dipole moment mu (Debye): 2.4665
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1152.5538
Zero-point vibrational energy (Hartree): 0.146648
Internal energy at 0 K (Hartree): -401.912717
Internal energy at 298.15 K (Hartree): -401.904461
Enthalpy at 298.15 K (Hartree): -401.903517
Free energy at 298.15 K (Hartree): -401.945365
Heat capacity at 298.15 K (cal/mol K): 31.546
Atomization energy at 0 K (kcal/mol): -1778.621549744
Atomization energy at 298.15 K (kcal/mol): -1789.4391773951
Atomization enthalpy at 298.15 K (kcal/mol): -1799.515089408
Atomization free energy at 298.15 K (kcal/mol): -1656.230939366