Molecule SMILES: CCC1C(O)CC1(C)O
Rotational constants A, B, C (GHz): 2.09136, 1.32902, 1.07178
Dipole moment mu (Debye): 1.9373
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1285.7444
Zero-point vibrational energy (Hartree): 0.203314
Internal energy at 0 K (Hartree): -425.422172
Internal energy at 298.15 K (Hartree): -425.411702
Enthalpy at 298.15 K (Hartree): -425.410758
Free energy at 298.15 K (Hartree): -425.457008
Heat capacity at 298.15 K (cal/mol K): 39.864
Atomization energy at 0 K (kcal/mol): -2109.5522260921
Atomization energy at 298.15 K (kcal/mol): -2123.423312537
Atomization enthalpy at 298.15 K (kcal/mol): -2136.464204575
Atomization free energy at 298.15 K (kcal/mol): -1955.159284223