Molecule SMILES: C1CC2C=CC3C1OC23
Rotational constants A, B, C (GHz): 2.61593, 2.14798, 1.84142
Dipole moment mu (Debye): 1.5934
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 859.3777
Zero-point vibrational energy (Hartree): 0.163813
Internal energy at 0 K (Hartree): -385.886635
Internal energy at 298.15 K (Hartree): -385.880515
Enthalpy at 298.15 K (Hartree): -385.87957
Free energy at 298.15 K (Hartree): -385.91663
Heat capacity at 298.15 K (cal/mol K): 26.914
Atomization energy at 0 K (kcal/mol): -1910.8590313501
Atomization energy at 298.15 K (kcal/mol): -1923.9061984781
Atomization enthalpy at 298.15 K (kcal/mol): -1934.574478987
Atomization free energy at 298.15 K (kcal/mol): -1780.4262656281