Molecule SMILES: CC1=CC2C3OC3C2C1
Rotational constants A, B, C (GHz): 3.50198, 1.37308, 1.29969
Dipole moment mu (Debye): 1.4998
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1064.6937
Zero-point vibrational energy (Hartree): 0.160133
Internal energy at 0 K (Hartree): -385.866164
Internal energy at 298.15 K (Hartree): -385.858707
Enthalpy at 298.15 K (Hartree): -385.857762
Free energy at 298.15 K (Hartree): -385.897897
Heat capacity at 298.15 K (cal/mol K): 29.899
Atomization energy at 0 K (kcal/mol): -1898.0132946111
Atomization energy at 298.15 K (kcal/mol): -1910.2214822061
Atomization enthalpy at 298.15 K (kcal/mol): -1920.889762715
Atomization free energy at 298.15 K (kcal/mol): -1768.6711395311