Molecule SMILES: O=C1CC2OCC2C1=O
Rotational constants A, B, C (GHz): 2.68385, 1.68972, 1.21376
Dipole moment mu (Debye): 3.9153
Isotropic polarizability alpha (Bohr^3): 64.96
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0963
HOMO-LUMO gap (Hartree): 0.1408
Electronic spatial extent r2 (Bohr^2): 993.4035
Zero-point vibrational energy (Hartree): 0.112608
Internal energy at 0 K (Hartree): -457.773633
Internal energy at 298.15 K (Hartree): -457.766284
Enthalpy at 298.15 K (Hartree): -457.765339
Free energy at 298.15 K (Hartree): -457.80621
Heat capacity at 298.15 K (cal/mol K): 27.186
Atomization energy at 0 K (kcal/mol): -1567.2827936341
Atomization energy at 298.15 K (kcal/mol): -1576.003286207
Atomization enthalpy at 298.15 K (kcal/mol): -1584.299582696
Atomization free energy at 298.15 K (kcal/mol): -1464.70013235