Molecule SMILES: COC1CC2CC2(C)O1
Rotational constants A, B, C (GHz): 2.93582, 1.30505, 1.14837
Dipole moment mu (Debye): 0.5702
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1189.1196
Zero-point vibrational energy (Hartree): 0.182141
Internal energy at 0 K (Hartree): -424.223563
Internal energy at 298.15 K (Hartree): -424.214675
Enthalpy at 298.15 K (Hartree): -424.213731
Free energy at 298.15 K (Hartree): -424.256845
Heat capacity at 298.15 K (cal/mol K): 34.142
Atomization energy at 0 K (kcal/mol): -1985.2659110251
Atomization energy at 298.15 K (kcal/mol): -1998.35261122
Atomization enthalpy at 298.15 K (kcal/mol): -2010.207511248
Atomization free energy at 298.15 K (kcal/mol): -1843.2687819421