Molecule SMILES: CC1C2N(C)C2(C)C1=O
Rotational constants A, B, C (GHz): 2.13249, 1.61396, 1.2753
Dipole moment mu (Debye): 2.1247
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1124.3304
Zero-point vibrational energy (Hartree): 0.168563
Internal energy at 0 K (Hartree): -403.125298
Internal energy at 298.15 K (Hartree): -403.115621
Enthalpy at 298.15 K (Hartree): -403.114677
Free energy at 298.15 K (Hartree): -403.159422
Heat capacity at 298.15 K (cal/mol K): 35.455
Atomization energy at 0 K (kcal/mol): -1911.675420559
Atomization energy at 298.15 K (kcal/mol): -1923.378463409
Atomization enthalpy at 298.15 K (kcal/mol): -1934.640367432
Atomization free energy at 298.15 K (kcal/mol): -1776.840051693