Molecule SMILES: CC12C3OC11C=CC2C31
Rotational constants A, B, C (GHz): 2.65805, 2.15838, 1.79911
Dipole moment mu (Debye): 1.9383
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 848.8902
Zero-point vibrational energy (Hartree): 0.135647
Internal energy at 0 K (Hartree): -384.558836
Internal energy at 298.15 K (Hartree): -384.552166
Enthalpy at 298.15 K (Hartree): -384.551222
Free energy at 298.15 K (Hartree): -384.589308
Heat capacity at 298.15 K (cal/mol K): 28.182
Atomization energy at 0 K (kcal/mol): -1705.504828573
Atomization energy at 298.15 K (kcal/mol): -1716.429760263
Atomization enthalpy at 298.15 K (kcal/mol): -1725.912676271
Atomization free energy at 298.15 K (kcal/mol): -1588.742346416