Molecule SMILES: COC1CC=CC1(C)C
Rotational constants A, B, C (GHz): 2.19379, 1.46224, 1.11211
Dipole moment mu (Debye): 0.9648
Isotropic polarizability alpha (Bohr^3): 87.22
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1239.5049
Zero-point vibrational energy (Hartree): 0.204401
Internal energy at 0 K (Hartree): -388.29924
Internal energy at 298.15 K (Hartree): -388.289317
Enthalpy at 298.15 K (Hartree): -388.288373
Free energy at 298.15 K (Hartree): -388.333592
Heat capacity at 298.15 K (cal/mol K): 37.606
Atomization energy at 0 K (kcal/mol): -2169.087142467
Atomization energy at 298.15 K (kcal/mol): -2183.3021038441
Atomization enthalpy at 298.15 K (kcal/mol): -2196.342995882
Atomization free energy at 298.15 K (kcal/mol): -2014.646509914