Molecule SMILES: CC1CC(=O)C(C)=CN1
Rotational constants A, B, C (GHz): 2.47608, 1.46147, 1.09665
Dipole moment mu (Debye): 4.8786
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.181
Electronic spatial extent r2 (Bohr^2): 1182.1933
Zero-point vibrational energy (Hartree): 0.171759
Internal energy at 0 K (Hartree): -403.200094
Internal energy at 298.15 K (Hartree): -403.191069
Enthalpy at 298.15 K (Hartree): -403.190125
Free energy at 298.15 K (Hartree): -403.233529
Heat capacity at 298.15 K (cal/mol K): 34.327
Atomization energy at 0 K (kcal/mol): -1958.610583723
Atomization energy at 298.15 K (kcal/mol): -1970.7227624411
Atomization enthalpy at 298.15 K (kcal/mol): -1981.984666464
Atomization free energy at 298.15 K (kcal/mol): -1823.342861156