Molecule SMILES: CC12C3C1C1(O)C3CC21
Rotational constants A, B, C (GHz): 2.95874, 1.67065, 1.49529
Dipole moment mu (Debye): 1.123
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 974.5926
Zero-point vibrational energy (Hartree): 0.159129
Internal energy at 0 K (Hartree): -385.820645
Internal energy at 298.15 K (Hartree): -385.813077
Enthalpy at 298.15 K (Hartree): -385.812132
Free energy at 298.15 K (Hartree): -385.852011
Heat capacity at 298.15 K (cal/mol K): 31.153
Atomization energy at 0 K (kcal/mol): -1869.4497124401
Atomization energy at 298.15 K (kcal/mol): -1881.5882465361
Atomization enthalpy at 298.15 K (kcal/mol): -1892.256527045
Atomization free energy at 298.15 K (kcal/mol): -1739.8772615571