Molecule SMILES: C1C=C2C3C4OC3C1C24
Rotational constants A, B, C (GHz): 3.77526, 1.95713, 1.7412
Dipole moment mu (Debye): 1.2087
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 817.4197
Zero-point vibrational energy (Hartree): 0.138229
Internal energy at 0 K (Hartree): -384.57266
Internal energy at 298.15 K (Hartree): -384.566989
Enthalpy at 298.15 K (Hartree): -384.566044
Free energy at 298.15 K (Hartree): -384.602219
Heat capacity at 298.15 K (cal/mol K): 25.23
Atomization energy at 0 K (kcal/mol): -1714.179512989
Atomization energy at 298.15 K (kcal/mol): -1725.73132617
Atomization enthalpy at 298.15 K (kcal/mol): -1735.213614669
Atomization free energy at 298.15 K (kcal/mol): -1596.8441151151