Molecule SMILES: CC1=C2CC=CC2OC1
Rotational constants A, B, C (GHz): 2.71767, 1.66493, 1.10666
Dipole moment mu (Debye): 1.8465
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1112.6695
Zero-point vibrational energy (Hartree): 0.160355
Internal energy at 0 K (Hartree): -385.901294
Internal energy at 298.15 K (Hartree): -385.893422
Enthalpy at 298.15 K (Hartree): -385.892478
Free energy at 298.15 K (Hartree): -385.933584
Heat capacity at 298.15 K (cal/mol K): 30.463
Atomization energy at 0 K (kcal/mol): -1920.0576857811
Atomization energy at 298.15 K (kcal/mol): -1932.0054571411
Atomization enthalpy at 298.15 K (kcal/mol): -1942.674365159
Atomization free energy at 298.15 K (kcal/mol): -1791.0650532141