Molecule SMILES: OC1CC2C1OCC2=O
Rotational constants A, B, C (GHz): 2.42829, 1.74565, 1.45018
Dipole moment mu (Debye): 2.774
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 960.8806
Zero-point vibrational energy (Hartree): 0.136065
Internal energy at 0 K (Hartree): -458.960743
Internal energy at 298.15 K (Hartree): -458.953034
Enthalpy at 298.15 K (Hartree): -458.95209
Free energy at 298.15 K (Hartree): -458.993341
Heat capacity at 298.15 K (cal/mol K): 29.544
Atomization energy at 0 K (kcal/mol): -1684.3533827101
Atomization energy at 298.15 K (kcal/mol): -1694.625077531
Atomization enthalpy at 298.15 K (kcal/mol): -1704.107993539
Atomization free energy at 298.15 K (kcal/mol): -1568.4129373431