Molecule SMILES: OC1CCC(OC1)C=O
Rotational constants A, B, C (GHz): 4.19855, 0.95021, 0.80954
Dipole moment mu (Debye): 2.6167
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1375.1016
Zero-point vibrational energy (Hartree): 0.158614
Internal energy at 0 K (Hartree): -460.175214
Internal energy at 298.15 K (Hartree): -460.166371
Enthalpy at 298.15 K (Hartree): -460.165427
Free energy at 298.15 K (Hartree): -460.209148
Heat capacity at 298.15 K (cal/mol K): 32.812
Atomization energy at 0 K (kcal/mol): -1818.5932455351
Atomization energy at 298.15 K (kcal/mol): -1829.930450638
Atomization enthalpy at 298.15 K (kcal/mol): -1840.599358656
Atomization free energy at 298.15 K (kcal/mol): -1690.1201904201