Molecule SMILES: CC1=CC2CC11COC21
Rotational constants A, B, C (GHz): 2.30528, 2.12705, 1.50313
Dipole moment mu (Debye): 1.8265
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 958.4314
Zero-point vibrational energy (Hartree): 0.159406
Internal energy at 0 K (Hartree): -385.765081
Internal energy at 298.15 K (Hartree): -385.757712
Enthalpy at 298.15 K (Hartree): -385.756768
Free energy at 298.15 K (Hartree): -385.796428
Heat capacity at 298.15 K (cal/mol K): 30.323
Atomization energy at 0 K (kcal/mol): -1834.5828023641
Atomization energy at 298.15 K (kcal/mol): -1846.8462107511
Atomization enthalpy at 298.15 K (kcal/mol): -1857.515118769
Atomization free energy at 298.15 K (kcal/mol): -1704.9984288101