Molecule SMILES: CC1CC(=O)CCO1
Rotational constants A, B, C (GHz): 3.35207, 1.74292, 1.2397
Dipole moment mu (Debye): 1.8873
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 986.5797
Zero-point vibrational energy (Hartree): 0.154207
Internal energy at 0 K (Hartree): -384.97533
Internal energy at 298.15 K (Hartree): -384.967633
Enthalpy at 298.15 K (Hartree): -384.966689
Free energy at 298.15 K (Hartree): -385.007329
Heat capacity at 298.15 K (cal/mol K): 29.139
Atomization energy at 0 K (kcal/mol): -1733.68814029
Atomization energy at 298.15 K (kcal/mol): -1744.855917963
Atomization enthalpy at 298.15 K (kcal/mol): -1754.932457485
Atomization free energy at 298.15 K (kcal/mol): -1613.3839973371