Molecule SMILES: COC12CC=CC1C2O
Rotational constants A, B, C (GHz): 2.60996, 1.47251, 1.25577
Dipole moment mu (Debye): 1.0759
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1088.5987
Zero-point vibrational energy (Hartree): 0.158387
Internal energy at 0 K (Hartree): -423.001786
Internal energy at 298.15 K (Hartree): -422.993165
Enthalpy at 298.15 K (Hartree): -422.992221
Free energy at 298.15 K (Hartree): -423.03477
Heat capacity at 298.15 K (cal/mol K): 33.049
Atomization energy at 0 K (kcal/mol): -1846.4414674461
Atomization energy at 298.15 K (kcal/mol): -1857.9186070561
Atomization enthalpy at 298.15 K (kcal/mol): -1868.587515074
Atomization free energy at 298.15 K (kcal/mol): -1717.6283024531