Molecule SMILES: COCC12CC1OC2=O
Rotational constants A, B, C (GHz): 2.79122, 1.34784, 1.0273
Dipole moment mu (Debye): 3.05
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1159.7397
Zero-point vibrational energy (Hartree): 0.134697
Internal energy at 0 K (Hartree): -458.942075
Internal energy at 298.15 K (Hartree): -458.933495
Enthalpy at 298.15 K (Hartree): -458.932551
Free energy at 298.15 K (Hartree): -458.976125
Heat capacity at 298.15 K (cal/mol K): 30.803
Atomization energy at 0 K (kcal/mol): -1672.6390446981
Atomization energy at 298.15 K (kcal/mol): -1682.3641791801
Atomization enthalpy at 298.15 K (kcal/mol): -1691.847095188
Atomization free energy at 298.15 K (kcal/mol): -1557.6097423991