Molecule SMILES: CC1C2N(C)C1(C)C2=O
Rotational constants A, B, C (GHz): 2.17819, 1.47185, 1.46226
Dipole moment mu (Debye): 2.1892
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1096.437
Zero-point vibrational energy (Hartree): 0.168557
Internal energy at 0 K (Hartree): -403.103679
Internal energy at 298.15 K (Hartree): -403.094222
Enthalpy at 298.15 K (Hartree): -403.093278
Free energy at 298.15 K (Hartree): -403.137296
Heat capacity at 298.15 K (cal/mol K): 35.322
Atomization energy at 0 K (kcal/mol): -1898.109303488
Atomization energy at 298.15 K (kcal/mol): -1909.9503983181
Atomization enthalpy at 298.15 K (kcal/mol): -1921.212302341
Atomization free energy at 298.15 K (kcal/mol): -1762.955787559