Molecule SMILES: CC1C(=O)C2OC2C1=O
Rotational constants A, B, C (GHz): 2.31938, 1.76259, 1.30335
Dipole moment mu (Debye): 0.9959
Isotropic polarizability alpha (Bohr^3): 65.38
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 984.5528
Zero-point vibrational energy (Hartree): 0.111425
Internal energy at 0 K (Hartree): -457.780771
Internal energy at 298.15 K (Hartree): -457.772878
Enthalpy at 298.15 K (Hartree): -457.771934
Free energy at 298.15 K (Hartree): -457.81353
Heat capacity at 298.15 K (cal/mol K): 28.931
Atomization energy at 0 K (kcal/mol): -1571.7619528761
Atomization energy at 298.15 K (kcal/mol): -1580.1410805531
Atomization enthalpy at 298.15 K (kcal/mol): -1588.438004551
Atomization free energy at 298.15 K (kcal/mol): -1469.2934982301