Molecule SMILES: COC12CC(C1)CC=C2
Rotational constants A, B, C (GHz): 3.19938, 1.40928, 1.22361
Dipole moment mu (Debye): 1.1398
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1112.8006
Zero-point vibrational energy (Hartree): 0.183858
Internal energy at 0 K (Hartree): -387.079814
Internal energy at 298.15 K (Hartree): -387.071823
Enthalpy at 298.15 K (Hartree): -387.070879
Free energy at 298.15 K (Hartree): -387.111873
Heat capacity at 298.15 K (cal/mol K): 32.369
Atomization energy at 0 K (kcal/mol): -2031.737972547
Atomization energy at 298.15 K (kcal/mol): -2045.3881758241
Atomization enthalpy at 298.15 K (kcal/mol): -2057.243075852
Atomization free energy at 298.15 K (kcal/mol): -1889.229423629