Molecule SMILES: CC1CCC(O)C=C1
Rotational constants A, B, C (GHz): 3.63071, 1.51717, 1.29736
Dipole moment mu (Debye): 1.7837
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1028.1549
Zero-point vibrational energy (Hartree): 0.178359
Internal energy at 0 K (Hartree): -349.025245
Internal energy at 298.15 K (Hartree): -349.017182
Enthalpy at 298.15 K (Hartree): -349.016238
Free energy at 298.15 K (Hartree): -349.05737
Heat capacity at 298.15 K (cal/mol K): 31.442
Atomization energy at 0 K (kcal/mol): -1901.343484874
Atomization energy at 298.15 K (kcal/mol): -1914.0593272501
Atomization enthalpy at 298.15 K (kcal/mol): -1925.321858782
Atomization free energy at 298.15 K (kcal/mol): -1768.0034699551