Molecule SMILES: COC1CC2(CC2)C1C
Rotational constants A, B, C (GHz): 3.14476, 1.07989, 0.91273
Dipole moment mu (Debye): 0.9826
Isotropic polarizability alpha (Bohr^3): 86.97
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1389.48
Zero-point vibrational energy (Hartree): 0.204313
Internal energy at 0 K (Hartree): -388.259275
Internal energy at 298.15 K (Hartree): -388.249432
Enthalpy at 298.15 K (Hartree): -388.248488
Free energy at 298.15 K (Hartree): -388.294088
Heat capacity at 298.15 K (cal/mol K): 36.938
Atomization energy at 0 K (kcal/mol): -2144.0087452821
Atomization energy at 298.15 K (kcal/mol): -2158.273907379
Atomization enthalpy at 298.15 K (kcal/mol): -2171.314799417
Atomization free energy at 298.15 K (kcal/mol): -1989.8573943781