Molecule SMILES: COC1CC1C1(C)CO1
Rotational constants A, B, C (GHz): 2.93985, 1.11431, 0.93611
Dipole moment mu (Debye): 2.7758
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1344.9287
Zero-point vibrational energy (Hartree): 0.179976
Internal energy at 0 K (Hartree): -424.176875
Internal energy at 298.15 K (Hartree): -424.167058
Enthalpy at 298.15 K (Hartree): -424.166114
Free energy at 298.15 K (Hartree): -424.212482
Heat capacity at 298.15 K (cal/mol K): 35.947
Atomization energy at 0 K (kcal/mol): -1955.9687708331
Atomization energy at 298.15 K (kcal/mol): -1968.4725151671
Atomization enthalpy at 298.15 K (kcal/mol): -1980.327415195
Atomization free energy at 298.15 K (kcal/mol): -1815.4306001751