Molecule SMILES: CC1C2OC1C2(C)CO
Rotational constants A, B, C (GHz): 3.40732, 1.1515, 1.01441
Dipole moment mu (Debye): 1.5885
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1260.7865
Zero-point vibrational energy (Hartree): 0.180699
Internal energy at 0 K (Hartree): -424.15064
Internal energy at 298.15 K (Hartree): -424.14128
Enthalpy at 298.15 K (Hartree): -424.140336
Free energy at 298.15 K (Hartree): -424.184306
Heat capacity at 298.15 K (cal/mol K): 35.93
Atomization energy at 0 K (kcal/mol): -1939.5060722181
Atomization energy at 298.15 K (kcal/mol): -1952.296588165
Atomization enthalpy at 298.15 K (kcal/mol): -1964.151488193
Atomization free energy at 298.15 K (kcal/mol): -1797.749906591