Molecule SMILES: CC1C2OC3C2C3C1O
Rotational constants A, B, C (GHz): 2.66321, 1.8567, 1.52461
Dipole moment mu (Debye): 2.3825
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 945.3739
Zero-point vibrational energy (Hartree): 0.160721
Internal energy at 0 K (Hartree): -422.991481
Internal energy at 298.15 K (Hartree): -422.984071
Enthalpy at 298.15 K (Hartree): -422.983127
Free energy at 298.15 K (Hartree): -423.022995
Heat capacity at 298.15 K (cal/mol K): 30.29
Atomization energy at 0 K (kcal/mol): -1839.9749872011
Atomization energy at 298.15 K (kcal/mol): -1852.21204021
Atomization enthalpy at 298.15 K (kcal/mol): -1862.880948228
Atomization free energy at 298.15 K (kcal/mol): -1710.239383978