Molecule SMILES: CC(C)N1C(C)C1C=O
Rotational constants A, B, C (GHz): 2.06985, 1.44705, 1.12509
Dipole moment mu (Debye): 1.5467
Isotropic polarizability alpha (Bohr^3): 84.87
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1232.2101
Zero-point vibrational energy (Hartree): 0.191248
Internal energy at 0 K (Hartree): -404.337455
Internal energy at 298.15 K (Hartree): -404.327087
Enthalpy at 298.15 K (Hartree): -404.326143
Free energy at 298.15 K (Hartree): -404.372319
Heat capacity at 298.15 K (cal/mol K): 38.112
Atomization energy at 0 K (kcal/mol): -2044.463227558
Atomization energy at 298.15 K (kcal/mol): -2057.5097671771
Atomization enthalpy at 298.15 K (kcal/mol): -2069.95766321
Atomization free energy at 298.15 K (kcal/mol): -1896.72125358