Molecule SMILES: CC1(OCC2OC12)C=O
Rotational constants A, B, C (GHz): 2.63568, 1.43717, 1.41964
Dipole moment mu (Debye): 1.4315
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1014.9437
Zero-point vibrational energy (Hartree): 0.133841
Internal energy at 0 K (Hartree): -458.95364
Internal energy at 298.15 K (Hartree): -458.945263
Enthalpy at 298.15 K (Hartree): -458.944319
Free energy at 298.15 K (Hartree): -458.987041
Heat capacity at 298.15 K (cal/mol K): 30.763
Atomization energy at 0 K (kcal/mol): -1679.8961862831
Atomization energy at 298.15 K (kcal/mol): -1689.7487050921
Atomization enthalpy at 298.15 K (kcal/mol): -1699.2316211001
Atomization free energy at 298.15 K (kcal/mol): -1564.459630643