Molecule SMILES: COC1C(C)CC=C1C
Rotational constants A, B, C (GHz): 1.89971, 1.67653, 0.97665
Dipole moment mu (Debye): 0.9689
Isotropic polarizability alpha (Bohr^3): 88.67
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1304.0283
Zero-point vibrational energy (Hartree): 0.204596
Internal energy at 0 K (Hartree): -388.303857
Internal energy at 298.15 K (Hartree): -388.293695
Enthalpy at 298.15 K (Hartree): -388.29275
Free energy at 298.15 K (Hartree): -388.33901
Heat capacity at 298.15 K (cal/mol K): 37.435
Atomization energy at 0 K (kcal/mol): -2171.98435152
Atomization energy at 298.15 K (kcal/mol): -2186.049338246
Atomization enthalpy at 298.15 K (kcal/mol): -2199.089602775
Atomization free energy at 298.15 K (kcal/mol): -2018.046353676