Molecule SMILES: CC1C2OC2C1(C)CO
Rotational constants A, B, C (GHz): 2.40837, 1.39004, 1.23043
Dipole moment mu (Debye): 2.7421
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1144.8077
Zero-point vibrational energy (Hartree): 0.180372
Internal energy at 0 K (Hartree): -424.185268
Internal energy at 298.15 K (Hartree): -424.175692
Enthalpy at 298.15 K (Hartree): -424.174748
Free energy at 298.15 K (Hartree): -424.219083
Heat capacity at 298.15 K (cal/mol K): 36.286
Atomization energy at 0 K (kcal/mol): -1961.2354538701
Atomization energy at 298.15 K (kcal/mol): -1973.8904278731
Atomization enthalpy at 298.15 K (kcal/mol): -1985.745327901
Atomization free energy at 298.15 K (kcal/mol): -1819.572787084