Molecule SMILES: COCC1C2CC1(C)C2
Rotational constants A, B, C (GHz): 3.03789, 1.0617, 0.92331
Dipole moment mu (Debye): 0.8792
Isotropic polarizability alpha (Bohr^3): 87.81
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3368
Electronic spatial extent r2 (Bohr^2): 1399.5395
Zero-point vibrational energy (Hartree): 0.205399
Internal energy at 0 K (Hartree): -388.233525
Internal energy at 298.15 K (Hartree): -388.224105
Enthalpy at 298.15 K (Hartree): -388.223161
Free energy at 298.15 K (Hartree): -388.268015
Heat capacity at 298.15 K (cal/mol K): 35.569
Atomization energy at 0 K (kcal/mol): -2127.850388532
Atomization energy at 298.15 K (kcal/mol): -2142.3809869361
Atomization enthalpy at 298.15 K (kcal/mol): -2155.421878974
Atomization free energy at 298.15 K (kcal/mol): -1973.4963522211