Molecule SMILES: CC(C)N(C=O)C1CC1
Rotational constants A, B, C (GHz): 1.75625, 1.43027, 1.03249
Dipole moment mu (Debye): 3.92
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1314.241
Zero-point vibrational energy (Hartree): 0.192958
Internal energy at 0 K (Hartree): -404.357263
Internal energy at 298.15 K (Hartree): -404.347162
Enthalpy at 298.15 K (Hartree): -404.346218
Free energy at 298.15 K (Hartree): -404.392804
Heat capacity at 298.15 K (cal/mol K): 37.218
Atomization energy at 0 K (kcal/mol): -2056.89292583
Atomization energy at 298.15 K (kcal/mol): -2070.1070103521
Atomization enthalpy at 298.15 K (kcal/mol): -2082.554906385
Atomization free energy at 298.15 K (kcal/mol): -1909.575775445