Molecule SMILES: OCC1=CCC2C(O)C12
Rotational constants A, B, C (GHz): 2.91846, 1.20969, 1.08939
Dipole moment mu (Debye): 2.1688
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1188.0178
Zero-point vibrational energy (Hartree): 0.159238
Internal energy at 0 K (Hartree): -423.010955
Internal energy at 298.15 K (Hartree): -423.002329
Enthalpy at 298.15 K (Hartree): -423.001384
Free energy at 298.15 K (Hartree): -423.044296
Heat capacity at 298.15 K (cal/mol K): 32.934
Atomization energy at 0 K (kcal/mol): -1852.1950974671
Atomization energy at 298.15 K (kcal/mol): -1863.6690995321
Atomization enthalpy at 298.15 K (kcal/mol): -1874.337380041
Atomization free energy at 298.15 K (kcal/mol): -1723.605953187