Molecule SMILES: CC(C)CC1CN1C=O
Rotational constants A, B, C (GHz): 2.7394, 0.89581, 0.78827
Dipole moment mu (Debye): 3.6636
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1561.2123
Zero-point vibrational energy (Hartree): 0.192425
Internal energy at 0 K (Hartree): -404.35184
Internal energy at 298.15 K (Hartree): -404.341643
Enthalpy at 298.15 K (Hartree): -404.340699
Free energy at 298.15 K (Hartree): -404.387725
Heat capacity at 298.15 K (cal/mol K): 36.918
Atomization energy at 0 K (kcal/mol): -2053.489944523
Atomization energy at 298.15 K (kcal/mol): -2066.6437881811
Atomization enthalpy at 298.15 K (kcal/mol): -2079.091684214
Atomization free energy at 298.15 K (kcal/mol): -1906.3886572341