Molecule SMILES: C1C2CC1C1=C2COC1
Rotational constants A, B, C (GHz): 3.7808, 1.43042, 1.25157
Dipole moment mu (Debye): 1.9869
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1047.6624
Zero-point vibrational energy (Hartree): 0.162521
Internal energy at 0 K (Hartree): -385.846083
Internal energy at 298.15 K (Hartree): -385.839188
Enthalpy at 298.15 K (Hartree): -385.838243
Free energy at 298.15 K (Hartree): -385.877587
Heat capacity at 298.15 K (cal/mol K): 27.639
Atomization energy at 0 K (kcal/mol): -1885.4122863821
Atomization energy at 298.15 K (kcal/mol): -1897.9731340351
Atomization enthalpy at 298.15 K (kcal/mol): -1908.641414544
Atomization free energy at 298.15 K (kcal/mol): -1755.9264317411