Molecule SMILES: C1C=C2C3OC3C3C1C23
Rotational constants A, B, C (GHz): 3.20243, 2.01081, 1.66683
Dipole moment mu (Debye): 1.6117
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 848.5846
Zero-point vibrational energy (Hartree): 0.138322
Internal energy at 0 K (Hartree): -384.604336
Internal energy at 298.15 K (Hartree): -384.598289
Enthalpy at 298.15 K (Hartree): -384.597345
Free energy at 298.15 K (Hartree): -384.634375
Heat capacity at 298.15 K (cal/mol K): 25.955
Atomization energy at 0 K (kcal/mol): -1734.056488073
Atomization energy at 298.15 K (kcal/mol): -1745.3723578701
Atomization enthalpy at 298.15 K (kcal/mol): -1754.855273878
Atomization free energy at 298.15 K (kcal/mol): -1617.022294519