Molecule SMILES: COCC12CC1(C)CC2
Rotational constants A, B, C (GHz): 2.84894, 1.12309, 0.953
Dipole moment mu (Debye): 1.1546
Isotropic polarizability alpha (Bohr^3): 87.65
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1372.6071
Zero-point vibrational energy (Hartree): 0.204589
Internal energy at 0 K (Hartree): -388.259151
Internal energy at 298.15 K (Hartree): -388.249295
Enthalpy at 298.15 K (Hartree): -388.248351
Free energy at 298.15 K (Hartree): -388.293864
Heat capacity at 298.15 K (cal/mol K): 36.749
Atomization energy at 0 K (kcal/mol): -2143.930934166
Atomization energy at 298.15 K (kcal/mol): -2158.187938646
Atomization enthalpy at 298.15 K (kcal/mol): -2171.228830684
Atomization free energy at 298.15 K (kcal/mol): -1989.7168323621