Molecule SMILES: COC1C2C=CCC12C
Rotational constants A, B, C (GHz): 2.34717, 1.56926, 1.2384
Dipole moment mu (Debye): 0.8332
Isotropic polarizability alpha (Bohr^3): 84.11
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1137.0921
Zero-point vibrational energy (Hartree): 0.182007
Internal energy at 0 K (Hartree): -387.079788
Internal energy at 298.15 K (Hartree): -387.070854
Enthalpy at 298.15 K (Hartree): -387.069909
Free energy at 298.15 K (Hartree): -387.113064
Heat capacity at 298.15 K (cal/mol K): 34.212
Atomization energy at 0 K (kcal/mol): -2031.7216573131
Atomization energy at 298.15 K (kcal/mol): -2044.780119603
Atomization enthalpy at 298.15 K (kcal/mol): -2056.634392122
Atomization free energy at 298.15 K (kcal/mol): -1889.9767868481