Molecule SMILES: CC1C2OC2(C)C1O
Rotational constants A, B, C (GHz): 3.3501, 1.89148, 1.51558
Dipole moment mu (Debye): 1.9305
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 906.3543
Zero-point vibrational energy (Hartree): 0.152307
Internal energy at 0 K (Hartree): -384.912162
Internal energy at 298.15 K (Hartree): -384.903927
Enthalpy at 298.15 K (Hartree): -384.902983
Free energy at 298.15 K (Hartree): -384.944335
Heat capacity at 298.15 K (cal/mol K): 31.07
Atomization energy at 0 K (kcal/mol): -1694.0496517781
Atomization energy at 298.15 K (kcal/mol): -1704.879829609
Atomization enthalpy at 298.15 K (kcal/mol): -1714.956369131
Atomization free energy at 298.15 K (kcal/mol): -1573.854695391