Molecule SMILES: CC1CC(=O)C=CN1
Rotational constants A, B, C (GHz): 3.16069, 1.96332, 1.46964
Dipole moment mu (Debye): 5.275
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 889.8062
Zero-point vibrational energy (Hartree): 0.144012
Internal energy at 0 K (Hartree): -363.906211
Internal energy at 298.15 K (Hartree): -363.898821
Enthalpy at 298.15 K (Hartree): -363.897876
Free energy at 298.15 K (Hartree): -363.937638
Heat capacity at 298.15 K (cal/mol K): 28.522
Atomization energy at 0 K (kcal/mol): -1678.387027138
Atomization energy at 298.15 K (kcal/mol): -1688.85889733
Atomization enthalpy at 298.15 K (kcal/mol): -1698.341813338
Atomization free energy at 298.15 K (kcal/mol): -1564.357346676