Molecule SMILES: CC1CCC(O)C(C)=C1
Rotational constants A, B, C (GHz): 2.28102, 1.3444, 0.99237
Dipole moment mu (Debye): 1.5064
Isotropic polarizability alpha (Bohr^3): 88.61
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1315.3812
Zero-point vibrational energy (Hartree): 0.206094
Internal energy at 0 K (Hartree): -388.32046
Internal energy at 298.15 K (Hartree): -388.310852
Enthalpy at 298.15 K (Hartree): -388.309908
Free energy at 298.15 K (Hartree): -388.354354
Heat capacity at 298.15 K (cal/mol K): 37.243
Atomization energy at 0 K (kcal/mol): -2182.4028834471
Atomization energy at 298.15 K (kcal/mol): -2196.8155101591
Atomization enthalpy at 298.15 K (kcal/mol): -2209.856402197
Atomization free energy at 298.15 K (kcal/mol): -2027.6748517721