Molecule SMILES: CC1=CC2CC3C2OC13
Rotational constants A, B, C (GHz): 2.96568, 1.74999, 1.48652
Dipole moment mu (Debye): 1.5136
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 968.9859
Zero-point vibrational energy (Hartree): 0.161201
Internal energy at 0 K (Hartree): -385.856907
Internal energy at 298.15 K (Hartree): -385.849959
Enthalpy at 298.15 K (Hartree): -385.849015
Free energy at 298.15 K (Hartree): -385.887876
Heat capacity at 298.15 K (cal/mol K): 28.984
Atomization energy at 0 K (kcal/mol): -1892.204443798
Atomization energy at 298.15 K (kcal/mol): -1904.7320334741
Atomization enthalpy at 298.15 K (kcal/mol): -1915.400941492
Atomization free energy at 298.15 K (kcal/mol): -1762.3828718421