Molecule SMILES: C1OC2C=CCC=CC12
Rotational constants A, B, C (GHz): 2.46321, 1.86564, 1.39074
Dipole moment mu (Debye): 1.4736
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 995.6186
Zero-point vibrational energy (Hartree): 0.1619
Internal energy at 0 K (Hartree): -385.868038
Internal energy at 298.15 K (Hartree): -385.860604
Enthalpy at 298.15 K (Hartree): -385.859659
Free energy at 298.15 K (Hartree): -385.899909
Heat capacity at 298.15 K (cal/mol K): 29.467
Atomization energy at 0 K (kcal/mol): -1899.1892464771
Atomization energy at 298.15 K (kcal/mol): -1911.411866779
Atomization enthalpy at 298.15 K (kcal/mol): -1922.080147288
Atomization free energy at 298.15 K (kcal/mol): -1769.9336876391