Molecule SMILES: CC1CC=CC=CC1O
Rotational constants A, B, C (GHz): 2.30723, 1.55033, 1.08934
Dipole moment mu (Debye): 1.2898
Isotropic polarizability alpha (Bohr^3): 87.52
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1183.018
Zero-point vibrational energy (Hartree): 0.183714
Internal energy at 0 K (Hartree): -387.104595
Internal energy at 298.15 K (Hartree): -387.095677
Enthalpy at 298.15 K (Hartree): -387.094733
Free energy at 298.15 K (Hartree): -387.138055
Heat capacity at 298.15 K (cal/mol K): 34.579
Atomization energy at 0 K (kcal/mol): -2047.2882730761
Atomization energy at 298.15 K (kcal/mol): -2060.3567755101
Atomization enthalpy at 298.15 K (kcal/mol): -2072.211675538
Atomization free energy at 298.15 K (kcal/mol): -1905.6588642671