Molecule SMILES: CC1C2CC1(O)CC=C2
Rotational constants A, B, C (GHz): 2.46133, 1.76743, 1.32962
Dipole moment mu (Debye): 1.1466
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1048.5153
Zero-point vibrational energy (Hartree): 0.183523
Internal energy at 0 K (Hartree): -387.093214
Internal energy at 298.15 K (Hartree): -387.085019
Enthalpy at 298.15 K (Hartree): -387.084075
Free energy at 298.15 K (Hartree): -387.125077
Heat capacity at 298.15 K (cal/mol K): 33.682
Atomization energy at 0 K (kcal/mol): -2040.146593147
Atomization energy at 298.15 K (kcal/mol): -2053.6687845881
Atomization enthalpy at 298.15 K (kcal/mol): -2065.523684616
Atomization free energy at 298.15 K (kcal/mol): -1897.515052465