Molecule SMILES: CC1CC(N)=C(C)C1=O
Rotational constants A, B, C (GHz): 2.25638, 1.53653, 0.9695
Dipole moment mu (Debye): 5.4437
Isotropic polarizability alpha (Bohr^3): 85.58
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1247.3696
Zero-point vibrational energy (Hartree): 0.170599
Internal energy at 0 K (Hartree): -403.215439
Internal energy at 298.15 K (Hartree): -403.205685
Enthalpy at 298.15 K (Hartree): -403.204741
Free energy at 298.15 K (Hartree): -403.250062
Heat capacity at 298.15 K (cal/mol K): 36.018
Atomization energy at 0 K (kcal/mol): -1968.239709328
Atomization energy at 298.15 K (kcal/mol): -1979.8944339851
Atomization enthalpy at 298.15 K (kcal/mol): -1991.156338008
Atomization free energy at 298.15 K (kcal/mol): -1833.7174674531