Molecule SMILES: CC1CCC=CN1C=O
Rotational constants A, B, C (GHz): 2.66187, 1.36128, 1.05957
Dipole moment mu (Debye): 3.9221
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1192.51
Zero-point vibrational energy (Hartree): 0.172635
Internal energy at 0 K (Hartree): -403.200837
Internal energy at 298.15 K (Hartree): -403.192325
Enthalpy at 298.15 K (Hartree): -403.191381
Free energy at 298.15 K (Hartree): -403.233896
Heat capacity at 298.15 K (cal/mol K): 32.571
Atomization energy at 0 K (kcal/mol): -1959.07682291
Atomization energy at 298.15 K (kcal/mol): -1971.5109137451
Atomization enthalpy at 298.15 K (kcal/mol): -1982.772817768
Atomization free energy at 298.15 K (kcal/mol): -1823.5731569591