Molecule SMILES: O=CC1COCCO1
Rotational constants A, B, C (GHz): 4.41857, 1.50586, 1.18739
Dipole moment mu (Debye): 2.5816
Isotropic polarizability alpha (Bohr^3): 61.47
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 974.1686
Zero-point vibrational energy (Hartree): 0.13049
Internal energy at 0 K (Hartree): -420.874541
Internal energy at 298.15 K (Hartree): -420.867193
Enthalpy at 298.15 K (Hartree): -420.866249
Free energy at 298.15 K (Hartree): -420.906677
Heat capacity at 298.15 K (cal/mol K): 26.705
Atomization energy at 0 K (kcal/mol): -1534.1089028401
Atomization energy at 298.15 K (kcal/mol): -1543.717948157
Atomization enthalpy at 298.15 K (kcal/mol): -1552.608495669
Atomization free energy at 298.15 K (kcal/mol): -1427.00566672