Molecule SMILES: CC1C=C2CC3(O)C1C23
Rotational constants A, B, C (GHz): 2.9507, 1.52895, 1.29323
Dipole moment mu (Debye): 1.7344
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1048.5152
Zero-point vibrational energy (Hartree): 0.158673
Internal energy at 0 K (Hartree): -385.786842
Internal energy at 298.15 K (Hartree): -385.779022
Enthalpy at 298.15 K (Hartree): -385.778077
Free energy at 298.15 K (Hartree): -385.818561
Heat capacity at 298.15 K (cal/mol K): 31.931
Atomization energy at 0 K (kcal/mol): -1848.238025713
Atomization energy at 298.15 K (kcal/mol): -1860.2184275411
Atomization enthalpy at 298.15 K (kcal/mol): -1870.88670805
Atomization free energy at 298.15 K (kcal/mol): -1718.8870855071