Molecule SMILES: OC1(C2CO2)C2CC1C2
Rotational constants A, B, C (GHz): 3.05197, 1.52003, 1.21991
Dipole moment mu (Debye): 1.5494
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1056.9478
Zero-point vibrational energy (Hartree): 0.159357
Internal energy at 0 K (Hartree): -422.940009
Internal energy at 298.15 K (Hartree): -422.932194
Enthalpy at 298.15 K (Hartree): -422.93125
Free energy at 298.15 K (Hartree): -422.972333
Heat capacity at 298.15 K (cal/mol K): 31.119
Atomization energy at 0 K (kcal/mol): -1807.675843953
Atomization energy at 298.15 K (kcal/mol): -1819.658755817
Atomization enthalpy at 298.15 K (kcal/mol): -1830.327663835
Atomization free energy at 298.15 K (kcal/mol): -1678.44852302