Molecule SMILES: CC1C2CC2C2OC12C
Rotational constants A, B, C (GHz): 2.46532, 1.80616, 1.32687
Dipole moment mu (Debye): 1.8181
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 1054.1762
Zero-point vibrational energy (Hartree): 0.182762
Internal energy at 0 K (Hartree): -387.080477
Internal energy at 298.15 K (Hartree): -387.072149
Enthalpy at 298.15 K (Hartree): -387.071205
Free energy at 298.15 K (Hartree): -387.112736
Heat capacity at 298.15 K (cal/mol K): 33.403
Atomization energy at 0 K (kcal/mol): -2032.154011014
Atomization energy at 298.15 K (kcal/mol): -2045.5927437581
Atomization enthalpy at 298.15 K (kcal/mol): -2057.447643786
Atomization free energy at 298.15 K (kcal/mol): -1889.7709638961