Molecule SMILES: OC1C=CC2(CC2)C1O
Rotational constants A, B, C (GHz): 2.58182, 1.59662, 1.20031
Dipole moment mu (Debye): 2.3511
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1074.7401
Zero-point vibrational energy (Hartree): 0.159965
Internal energy at 0 K (Hartree): -423.019291
Internal energy at 298.15 K (Hartree): -423.011112
Enthalpy at 298.15 K (Hartree): -423.010168
Free energy at 298.15 K (Hartree): -423.051798
Heat capacity at 298.15 K (cal/mol K): 32.702
Atomization energy at 0 K (kcal/mol): -1857.4260124911
Atomization energy at 298.15 K (kcal/mol): -1869.1805110791
Atomization enthalpy at 298.15 K (kcal/mol): -1879.849419097
Atomization free energy at 298.15 K (kcal/mol): -1728.3135257051