Molecule SMILES: C1C2CCC3=CCOC123
Rotational constants A, B, C (GHz): 3.01918, 1.75981, 1.29261
Dipole moment mu (Debye): 1.5169
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1009.8087
Zero-point vibrational energy (Hartree): 0.161618
Internal energy at 0 K (Hartree): -385.887714
Internal energy at 298.15 K (Hartree): -385.880612
Enthalpy at 298.15 K (Hartree): -385.879668
Free energy at 298.15 K (Hartree): -385.919013
Heat capacity at 298.15 K (cal/mol K): 29.11
Atomization energy at 0 K (kcal/mol): -1911.5361135611
Atomization energy at 298.15 K (kcal/mol): -1923.9670668511
Atomization enthalpy at 298.15 K (kcal/mol): -1934.635974869
Atomization free energy at 298.15 K (kcal/mol): -1781.9216195751