Molecule SMILES: C1OC11CC2CCC=C12
Rotational constants A, B, C (GHz): 3.89231, 1.24668, 1.05176
Dipole moment mu (Debye): 1.9931
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1171.2187
Zero-point vibrational energy (Hartree): 0.160139
Internal energy at 0 K (Hartree): -385.848393
Internal energy at 298.15 K (Hartree): -385.840855
Enthalpy at 298.15 K (Hartree): -385.83991
Free energy at 298.15 K (Hartree): -385.880394
Heat capacity at 298.15 K (cal/mol K): 30.007
Atomization energy at 0 K (kcal/mol): -1886.861832172
Atomization energy at 298.15 K (kcal/mol): -1899.019191538
Atomization enthalpy at 298.15 K (kcal/mol): -1909.687472047
Atomization free energy at 298.15 K (kcal/mol): -1757.6878495041