Molecule SMILES: CC1C2OC(C=O)C12O
Rotational constants A, B, C (GHz): 2.24847, 1.52306, 1.29947
Dipole moment mu (Debye): 3.4695
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1056.65
Zero-point vibrational energy (Hartree): 0.132938
Internal energy at 0 K (Hartree): -458.913348
Internal energy at 298.15 K (Hartree): -458.904552
Enthalpy at 298.15 K (Hartree): -458.903608
Free energy at 298.15 K (Hartree): -458.946623
Heat capacity at 298.15 K (cal/mol K): 32.482
Atomization energy at 0 K (kcal/mol): -1654.6125936551
Atomization energy at 298.15 K (kcal/mol): -1664.2021861931
Atomization enthalpy at 298.15 K (kcal/mol): -1673.685102201
Atomization free energy at 298.15 K (kcal/mol): -1539.096971881