Molecule SMILES: OC12CCOC1C2C=O
Rotational constants A, B, C (GHz): 2.25041, 1.74997, 1.38737
Dipole moment mu (Debye): 2.5902
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 990.1792
Zero-point vibrational energy (Hartree): 0.135159
Internal energy at 0 K (Hartree): -458.950225
Internal energy at 298.15 K (Hartree): -458.941924
Enthalpy at 298.15 K (Hartree): -458.94098
Free energy at 298.15 K (Hartree): -458.983124
Heat capacity at 298.15 K (cal/mol K): 30.915
Atomization energy at 0 K (kcal/mol): -1677.7532430481
Atomization energy at 298.15 K (kcal/mol): -1687.653452541
Atomization enthalpy at 298.15 K (kcal/mol): -1697.1363685491
Atomization free energy at 298.15 K (kcal/mol): -1562.00167789