Molecule SMILES: CC(C)C1CN(C)C1=O
Rotational constants A, B, C (GHz): 2.8631, 1.10792, 0.85373
Dipole moment mu (Debye): 3.3967
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1430.2832
Zero-point vibrational energy (Hartree): 0.192979
Internal energy at 0 K (Hartree): -404.385125
Internal energy at 298.15 K (Hartree): -404.374789
Enthalpy at 298.15 K (Hartree): -404.373845
Free energy at 298.15 K (Hartree): -404.420573
Heat capacity at 298.15 K (cal/mol K): 37.044
Atomization energy at 0 K (kcal/mol): -2074.3765815881
Atomization energy at 298.15 K (kcal/mol): -2087.4432014951
Atomization enthalpy at 298.15 K (kcal/mol): -2099.891097528
Atomization free energy at 298.15 K (kcal/mol): -1927.0010728661