Molecule SMILES: CN1C2C1C(C)(C)C2=O
Rotational constants A, B, C (GHz): 2.25666, 1.57189, 1.39092
Dipole moment mu (Debye): 2.2621
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1078.9892
Zero-point vibrational energy (Hartree): 0.168761
Internal energy at 0 K (Hartree): -403.118128
Internal energy at 298.15 K (Hartree): -403.108773
Enthalpy at 298.15 K (Hartree): -403.107829
Free energy at 298.15 K (Hartree): -403.151656
Heat capacity at 298.15 K (cal/mol K): 35.22
Atomization energy at 0 K (kcal/mol): -1907.1761810291
Atomization energy at 298.15 K (kcal/mol): -1919.081281777
Atomization enthalpy at 298.15 K (kcal/mol): -1930.3431858
Atomization free energy at 298.15 K (kcal/mol): -1771.966816799