Molecule SMILES: CC12CC3OC3C1C2O
Rotational constants A, B, C (GHz): 2.51494, 1.75403, 1.40134
Dipole moment mu (Debye): 3.103
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1000.416
Zero-point vibrational energy (Hartree): 0.159823
Internal energy at 0 K (Hartree): -423.001702
Internal energy at 298.15 K (Hartree): -422.993993
Enthalpy at 298.15 K (Hartree): -422.993048
Free energy at 298.15 K (Hartree): -423.033365
Heat capacity at 298.15 K (cal/mol K): 31.33
Atomization energy at 0 K (kcal/mol): -1846.3887566901
Atomization energy at 298.15 K (kcal/mol): -1858.438184508
Atomization enthalpy at 298.15 K (kcal/mol): -1869.106465017
Atomization free energy at 298.15 K (kcal/mol): -1716.746652308