Molecule SMILES: CC12CC(C1)C=C2CO
Rotational constants A, B, C (GHz): 2.68678, 1.37829, 1.07168
Dipole moment mu (Debye): 1.634
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1200.0885
Zero-point vibrational energy (Hartree): 0.182387
Internal energy at 0 K (Hartree): -387.05748
Internal energy at 298.15 K (Hartree): -387.048687
Enthalpy at 298.15 K (Hartree): -387.047743
Free energy at 298.15 K (Hartree): -387.090738
Heat capacity at 298.15 K (cal/mol K): 34.236
Atomization energy at 0 K (kcal/mol): -2017.7231865411
Atomization energy at 298.15 K (kcal/mol): -2030.8701276001
Atomization enthalpy at 298.15 K (kcal/mol): -2042.725027628
Atomization free energy at 298.15 K (kcal/mol): -1875.9670209141