Molecule SMILES: CC1C(C)=CN(C)C1=O
Rotational constants A, B, C (GHz): 2.41752, 1.48963, 0.98524
Dipole moment mu (Debye): 3.1784
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1246.4482
Zero-point vibrational energy (Hartree): 0.169982
Internal energy at 0 K (Hartree): -403.209286
Internal energy at 298.15 K (Hartree): -403.199551
Enthalpy at 298.15 K (Hartree): -403.198607
Free energy at 298.15 K (Hartree): -403.243676
Heat capacity at 298.15 K (cal/mol K): 35.269
Atomization energy at 0 K (kcal/mol): -1964.3786464511
Atomization energy at 298.15 K (kcal/mol): -1976.045293779
Atomization enthalpy at 298.15 K (kcal/mol): -1987.307197802
Atomization free energy at 298.15 K (kcal/mol): -1829.7101949791