Molecule SMILES: CC1C=CC2CC2C1O
Rotational constants A, B, C (GHz): 2.75511, 1.54253, 1.21478
Dipole moment mu (Debye): 1.4978
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1106.8839
Zero-point vibrational energy (Hartree): 0.183878
Internal energy at 0 K (Hartree): -387.08916
Internal energy at 298.15 K (Hartree): -387.080841
Enthalpy at 298.15 K (Hartree): -387.079897
Free energy at 298.15 K (Hartree): -387.121529
Heat capacity at 298.15 K (cal/mol K): 33.666
Atomization energy at 0 K (kcal/mol): -2037.6026716611
Atomization energy at 298.15 K (kcal/mol): -2051.0470519861
Atomization enthalpy at 298.15 K (kcal/mol): -2062.901952014
Atomization free energy at 298.15 K (kcal/mol): -1895.2886505331