Molecule SMILES: COC1CCC(=O)C=C1
Rotational constants A, B, C (GHz): 4.31001, 0.96143, 0.82262
Dipole moment mu (Debye): 3.6908
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1389.758
Zero-point vibrational energy (Hartree): 0.15927
Internal energy at 0 K (Hartree): -423.052332
Internal energy at 298.15 K (Hartree): -423.043624
Enthalpy at 298.15 K (Hartree): -423.04268
Free energy at 298.15 K (Hartree): -423.086094
Heat capacity at 298.15 K (cal/mol K): 32.266
Atomization energy at 0 K (kcal/mol): -1878.15953736
Atomization energy at 298.15 K (kcal/mol): -1889.5820836871
Atomization enthalpy at 298.15 K (kcal/mol): -1900.250991705
Atomization free energy at 298.15 K (kcal/mol): -1749.8345743691