Molecule SMILES: OC1(CC2OCC12)C=O
Rotational constants A, B, C (GHz): 3.74153, 1.21075, 1.13032
Dipole moment mu (Debye): 1.9866
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1097.1153
Zero-point vibrational energy (Hartree): 0.134874
Internal energy at 0 K (Hartree): -458.931418
Internal energy at 298.15 K (Hartree): -458.92347
Enthalpy at 298.15 K (Hartree): -458.922525
Free energy at 298.15 K (Hartree): -458.964195
Heat capacity at 298.15 K (cal/mol K): 30.146
Atomization energy at 0 K (kcal/mol): -1665.9516812851
Atomization energy at 298.15 K (kcal/mol): -1676.0734014551
Atomization enthalpy at 298.15 K (kcal/mol): -1685.5556899541
Atomization free energy at 298.15 K (kcal/mol): -1550.1235600291