Molecule SMILES: CC1OC1C1OC1C=O
Rotational constants A, B, C (GHz): 3.46498, 1.00738, 0.88499
Dipole moment mu (Debye): 2.41
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1329.0353
Zero-point vibrational energy (Hartree): 0.132842
Internal energy at 0 K (Hartree): -458.921584
Internal energy at 298.15 K (Hartree): -458.912578
Enthalpy at 298.15 K (Hartree): -458.911634
Free energy at 298.15 K (Hartree): -458.95622
Heat capacity at 298.15 K (cal/mol K): 31.804
Atomization energy at 0 K (kcal/mol): -1659.7807577791
Atomization energy at 298.15 K (kcal/mol): -1669.2385734271
Atomization enthalpy at 298.15 K (kcal/mol): -1678.721489435
Atomization free energy at 298.15 K (kcal/mol): -1545.119175754