Molecule SMILES: C1C2CC3=CCOC3C12
Rotational constants A, B, C (GHz): 3.28279, 1.63586, 1.32108
Dipole moment mu (Debye): 1.65
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1003.0058
Zero-point vibrational energy (Hartree): 0.162312
Internal energy at 0 K (Hartree): -385.887833
Internal energy at 298.15 K (Hartree): -385.88094
Enthalpy at 298.15 K (Hartree): -385.879996
Free energy at 298.15 K (Hartree): -385.918997
Heat capacity at 298.15 K (cal/mol K): 28.286
Atomization energy at 0 K (kcal/mol): -1911.6107871321
Atomization energy at 298.15 K (kcal/mol): -1924.1728898031
Atomization enthalpy at 298.15 K (kcal/mol): -1934.841797821
Atomization free energy at 298.15 K (kcal/mol): -1781.9115794311