Molecule SMILES: CN1C(C)(C)C1(C)C=O
Rotational constants A, B, C (GHz): 2.09392, 1.3608, 1.14975
Dipole moment mu (Debye): 3.2038
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1237.7446
Zero-point vibrational energy (Hartree): 0.18978
Internal energy at 0 K (Hartree): -404.339301
Internal energy at 298.15 K (Hartree): -404.328227
Enthalpy at 298.15 K (Hartree): -404.327283
Free energy at 298.15 K (Hartree): -404.375149
Heat capacity at 298.15 K (cal/mol K): 39.878
Atomization energy at 0 K (kcal/mol): -2045.621609172
Atomization energy at 298.15 K (kcal/mol): -2058.2251274371
Atomization enthalpy at 298.15 K (kcal/mol): -2070.67302347
Atomization free energy at 298.15 K (kcal/mol): -1898.4971040501