Molecule SMILES: CC1C2OC3CC3C12O
Rotational constants A, B, C (GHz): 2.14437, 1.84086, 1.46829
Dipole moment mu (Debye): 1.9983
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1005.2005
Zero-point vibrational energy (Hartree): 0.159064
Internal energy at 0 K (Hartree): -422.977786
Internal energy at 298.15 K (Hartree): -422.969742
Enthalpy at 298.15 K (Hartree): -422.968797
Free energy at 298.15 K (Hartree): -423.009765
Heat capacity at 298.15 K (cal/mol K): 32.323
Atomization energy at 0 K (kcal/mol): -1831.3812514461
Atomization energy at 298.15 K (kcal/mol): -1843.220463749
Atomization enthalpy at 298.15 K (kcal/mol): -1853.888744258
Atomization free energy at 298.15 K (kcal/mol): -1701.937439908