Molecule SMILES: OC12C=CC3COC1C23
Rotational constants A, B, C (GHz): 3.07563, 1.82952, 1.47984
Dipole moment mu (Debye): 0.4541
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 909.0019
Zero-point vibrational energy (Hartree): 0.137511
Internal energy at 0 K (Hartree): -421.806443
Internal energy at 298.15 K (Hartree): -421.799661
Enthalpy at 298.15 K (Hartree): -421.798716
Free energy at 298.15 K (Hartree): -421.837117
Heat capacity at 298.15 K (cal/mol K): 28.25
Atomization energy at 0 K (kcal/mol): -1724.2045967731
Atomization energy at 298.15 K (kcal/mol): -1735.0586199461
Atomization enthalpy at 298.15 K (kcal/mol): -1744.540908445
Atomization free energy at 298.15 K (kcal/mol): -1607.312847762