Molecule SMILES: OCC12CC3C1C2C3=O
Rotational constants A, B, C (GHz): 3.52434, 1.19847, 1.11583
Dipole moment mu (Debye): 2.7322
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1122.275
Zero-point vibrational energy (Hartree): 0.135907
Internal energy at 0 K (Hartree): -421.788431
Internal energy at 298.15 K (Hartree): -421.780669
Enthalpy at 298.15 K (Hartree): -421.779725
Free energy at 298.15 K (Hartree): -421.82091
Heat capacity at 298.15 K (cal/mol K): 29.9
Atomization energy at 0 K (kcal/mol): -1712.9019046651
Atomization energy at 298.15 K (kcal/mol): -1723.140969018
Atomization enthalpy at 298.15 K (kcal/mol): -1732.623885026
Atomization free energy at 298.15 K (kcal/mol): -1597.1428093991