Molecule SMILES: OC12C3C1C1OC3C2=C1
Rotational constants A, B, C (GHz): 3.75204, 1.88715, 1.82025
Dipole moment mu (Debye): 3.5357
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 786.2082
Zero-point vibrational energy (Hartree): 0.112235
Internal energy at 0 K (Hartree): -420.482253
Internal energy at 298.15 K (Hartree): -420.475874
Enthalpy at 298.15 K (Hartree): -420.47493
Free energy at 298.15 K (Hartree): -420.512427
Heat capacity at 298.15 K (cal/mol K): 26.66
Atomization energy at 0 K (kcal/mol): -1521.1150739771
Atomization energy at 298.15 K (kcal/mol): -1530.444877789
Atomization enthalpy at 298.15 K (kcal/mol): -1538.741801787
Atomization free energy at 298.15 K (kcal/mol): -1417.2805322381