Molecule SMILES: COC1(C)CC2(O)CC12
Rotational constants A, B, C (GHz): 3.15865, 1.17563, 1.08038
Dipole moment mu (Debye): 1.3111
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 1226.9958
Zero-point vibrational energy (Hartree): 0.180015
Internal energy at 0 K (Hartree): -424.186169
Internal energy at 298.15 K (Hartree): -424.176632
Enthalpy at 298.15 K (Hartree): -424.175687
Free energy at 298.15 K (Hartree): -424.219837
Heat capacity at 298.15 K (cal/mol K): 36.727
Atomization energy at 0 K (kcal/mol): -1961.8008394791
Atomization energy at 298.15 K (kcal/mol): -1974.480286333
Atomization enthalpy at 298.15 K (kcal/mol): -1986.334558852
Atomization free energy at 298.15 K (kcal/mol): -1820.0459288701