Molecule SMILES: CCC(O)C1C2CC1O2
Rotational constants A, B, C (GHz): 3.60731, 0.9379, 0.86998
Dipole moment mu (Debye): 1.4455
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1423.5386
Zero-point vibrational energy (Hartree): 0.181281
Internal energy at 0 K (Hartree): -424.14998
Internal energy at 298.15 K (Hartree): -424.140812
Enthalpy at 298.15 K (Hartree): -424.139868
Free energy at 298.15 K (Hartree): -424.184389
Heat capacity at 298.15 K (cal/mol K): 34.587
Atomization energy at 0 K (kcal/mol): -1939.0919162781
Atomization energy at 298.15 K (kcal/mol): -1952.002913953
Atomization enthalpy at 298.15 K (kcal/mol): -1963.857813981
Atomization free energy at 298.15 K (kcal/mol): -1797.801989838