Molecule SMILES: CC(C)C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.44175, 1.95579, 1.38397
Dipole moment mu (Debye): 2.9488
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 981.4509
Zero-point vibrational energy (Hartree): 0.163988
Internal energy at 0 K (Hartree): -365.052393
Internal energy at 298.15 K (Hartree): -365.043584
Enthalpy at 298.15 K (Hartree): -365.042639
Free energy at 298.15 K (Hartree): -365.085441
Heat capacity at 298.15 K (cal/mol K): 32.622
Atomization energy at 0 K (kcal/mol): -1769.774927862
Atomization energy at 298.15 K (kcal/mol): -1781.1334682711
Atomization enthalpy at 298.15 K (kcal/mol): -1791.802376289
Atomization free energy at 298.15 K (kcal/mol): -1643.3914777171