Molecule SMILES: CC(=O)N(C)C1CC1
Rotational constants A, B, C (GHz): 3.27303, 1.67343, 1.18934
Dipole moment mu (Debye): 3.6339
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1035.5245
Zero-point vibrational energy (Hartree): 0.164232
Internal energy at 0 K (Hartree): -365.077835
Internal energy at 298.15 K (Hartree): -365.068778
Enthalpy at 298.15 K (Hartree): -365.067834
Free energy at 298.15 K (Hartree): -365.111714
Heat capacity at 298.15 K (cal/mol K): 32.447
Atomization energy at 0 K (kcal/mol): -1785.74001184
Atomization energy at 298.15 K (kcal/mol): -1796.9429300171
Atomization enthalpy at 298.15 K (kcal/mol): -1807.612465544
Atomization free energy at 298.15 K (kcal/mol): -1659.878021674