Molecule SMILES: OC1CC=CC=CC1
Rotational constants A, B, C (GHz): 3.30352, 1.85038, 1.24996
Dipole moment mu (Debye): 1.0712
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 967.3795
Zero-point vibrational energy (Hartree): 0.155428
Internal energy at 0 K (Hartree): -347.815324
Internal energy at 298.15 K (Hartree): -347.807733
Enthalpy at 298.15 K (Hartree): -347.806789
Free energy at 298.15 K (Hartree): -347.847554
Heat capacity at 298.15 K (cal/mol K): 29.114
Atomization energy at 0 K (kcal/mol): -1769.958787999
Atomization energy at 298.15 K (kcal/mol): -1781.193709135
Atomization enthalpy at 298.15 K (kcal/mol): -1791.270248657
Atomization free energy at 298.15 K (kcal/mol): -1650.055623297