Molecule SMILES: COC1CC2CC1CO2
Rotational constants A, B, C (GHz): 3.1799, 1.30492, 1.24146
Dipole moment mu (Debye): 2.1529
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1128.3327
Zero-point vibrational energy (Hartree): 0.184824
Internal energy at 0 K (Hartree): -424.227407
Internal energy at 298.15 K (Hartree): -424.219491
Enthalpy at 298.15 K (Hartree): -424.218547
Free energy at 298.15 K (Hartree): -424.259852
Heat capacity at 298.15 K (cal/mol K): 31.202
Atomization energy at 0 K (kcal/mol): -1987.6780556211
Atomization energy at 298.15 K (kcal/mol): -2001.374694564
Atomization enthalpy at 298.15 K (kcal/mol): -2013.229594592
Atomization free energy at 298.15 K (kcal/mol): -1845.1557015051