Molecule SMILES: CC1CC2(COC2)CO1
Rotational constants A, B, C (GHz): 3.85697, 1.04251, 0.98283
Dipole moment mu (Debye): 1.7751
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1294.381
Zero-point vibrational energy (Hartree): 0.183133
Internal energy at 0 K (Hartree): -424.212525
Internal energy at 298.15 K (Hartree): -424.20386
Enthalpy at 298.15 K (Hartree): -424.202916
Free energy at 298.15 K (Hartree): -424.247241
Heat capacity at 298.15 K (cal/mol K): 32.402
Atomization energy at 0 K (kcal/mol): -1978.3394666831
Atomization energy at 298.15 K (kcal/mol): -1991.5661013851
Atomization enthalpy at 298.15 K (kcal/mol): -2003.4210014131
Atomization free energy at 298.15 K (kcal/mol): -1837.242185506