Molecule SMILES: CC1OC2C1C2(C)CO
Rotational constants A, B, C (GHz): 3.83907, 0.98758, 0.94229
Dipole moment mu (Debye): 2.122
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1350.0303
Zero-point vibrational energy (Hartree): 0.180498
Internal energy at 0 K (Hartree): -424.182688
Internal energy at 298.15 K (Hartree): -424.173046
Enthalpy at 298.15 K (Hartree): -424.172102
Free energy at 298.15 K (Hartree): -424.216851
Heat capacity at 298.15 K (cal/mol K): 36.199
Atomization energy at 0 K (kcal/mol): -1959.6164806501
Atomization energy at 298.15 K (kcal/mol): -1972.230039059
Atomization enthalpy at 298.15 K (kcal/mol): -1984.084939087
Atomization free energy at 298.15 K (kcal/mol): -1818.1721869961