Molecule SMILES: CCC12C=CC3C1OC23
Rotational constants A, B, C (GHz): 2.80641, 1.69468, 1.26732
Dipole moment mu (Debye): 1.709
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1041.3178
Zero-point vibrational energy (Hartree): 0.158999
Internal energy at 0 K (Hartree): -385.81623
Internal energy at 298.15 K (Hartree): -385.808639
Enthalpy at 298.15 K (Hartree): -385.807694
Free energy at 298.15 K (Hartree): -385.848131
Heat capacity at 298.15 K (cal/mol K): 30.666
Atomization energy at 0 K (kcal/mol): -1866.6792602051
Atomization energy at 298.15 K (kcal/mol): -1878.8033615941
Atomization enthalpy at 298.15 K (kcal/mol): -1889.471642103
Atomization free energy at 298.15 K (kcal/mol): -1737.4425266371