Molecule SMILES: OC12C3CC1(OC23)C=O
Rotational constants A, B, C (GHz): 2.63201, 1.59654, 1.37225
Dipole moment mu (Debye): 2.7485
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 967.5798
Zero-point vibrational energy (Hartree): 0.110748
Internal energy at 0 K (Hartree): -457.688851
Internal energy at 298.15 K (Hartree): -457.681266
Enthalpy at 298.15 K (Hartree): -457.680322
Free energy at 298.15 K (Hartree): -457.721135
Heat capacity at 298.15 K (cal/mol K): 28.843
Atomization energy at 0 K (kcal/mol): -1514.0813255961
Atomization energy at 298.15 K (kcal/mol): -1522.6537260451
Atomization enthalpy at 298.15 K (kcal/mol): -1530.950650043
Atomization free energy at 298.15 K (kcal/mol): -1411.3148041751