Molecule SMILES: CC1C(O)CCC1(C)O
Rotational constants A, B, C (GHz): 2.40326, 1.36081, 1.17283
Dipole moment mu (Debye): 1.8906
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1198.5095
Zero-point vibrational energy (Hartree): 0.204726
Internal energy at 0 K (Hartree): -425.443854
Internal energy at 298.15 K (Hartree): -425.433788
Enthalpy at 298.15 K (Hartree): -425.432844
Free energy at 298.15 K (Hartree): -425.477997
Heat capacity at 298.15 K (cal/mol K): 39.101
Atomization energy at 0 K (kcal/mol): -2123.1578762301
Atomization energy at 298.15 K (kcal/mol): -2137.282476311
Atomization enthalpy at 298.15 K (kcal/mol): -2150.323368349
Atomization free energy at 298.15 K (kcal/mol): -1968.330070624