Molecule SMILES: CC12CC1CC=C2CO
Rotational constants A, B, C (GHz): 2.52579, 1.37452, 1.02739
Dipole moment mu (Debye): 1.533
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1233.8187
Zero-point vibrational energy (Hartree): 0.182339
Internal energy at 0 K (Hartree): -387.089243
Internal energy at 298.15 K (Hartree): -387.080161
Enthalpy at 298.15 K (Hartree): -387.079217
Free energy at 298.15 K (Hartree): -387.122743
Heat capacity at 298.15 K (cal/mol K): 34.874
Atomization energy at 0 K (kcal/mol): -2037.6547549081
Atomization energy at 298.15 K (kcal/mol): -2050.6203458661
Atomization enthalpy at 298.15 K (kcal/mol): -2062.475245894
Atomization free energy at 298.15 K (kcal/mol): -1896.0504464591