Molecule SMILES: C1OC2C3C=CC12C=C3
Rotational constants A, B, C (GHz): 3.04613, 1.97775, 1.79935
Dipole moment mu (Debye): 1.7484
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 839.883
Zero-point vibrational energy (Hartree): 0.138197
Internal energy at 0 K (Hartree): -384.607545
Internal energy at 298.15 K (Hartree): -384.601489
Enthalpy at 298.15 K (Hartree): -384.600545
Free energy at 298.15 K (Hartree): -384.637397
Heat capacity at 298.15 K (cal/mol K): 26.627
Atomization energy at 0 K (kcal/mol): -1736.0701644541
Atomization energy at 298.15 K (kcal/mol): -1747.3803866701
Atomization enthalpy at 298.15 K (kcal/mol): -1756.863302678
Atomization free energy at 298.15 K (kcal/mol): -1618.918626717