Molecule SMILES: CC(O)C1(CO)CC1
Rotational constants A, B, C (GHz): 2.42009, 1.81046, 1.34152
Dipole moment mu (Debye): 1.5201
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1015.934
Zero-point vibrational energy (Hartree): 0.175484
Internal energy at 0 K (Hartree): -386.121876
Internal energy at 298.15 K (Hartree): -386.112578
Enthalpy at 298.15 K (Hartree): -386.111634
Free energy at 298.15 K (Hartree): -386.155698
Heat capacity at 298.15 K (cal/mol K): 34.806
Atomization energy at 0 K (kcal/mol): -1825.30445429
Atomization energy at 298.15 K (kcal/mol): -1837.244695542
Atomization enthalpy at 298.15 K (kcal/mol): -1848.507227074
Atomization free energy at 298.15 K (kcal/mol): -1692.773298472