Molecule SMILES: CC12OC1(C)C1OC21
Rotational constants A, B, C (GHz): 2.79105, 2.46341, 1.79181
Dipole moment mu (Debye): 0.5233
Isotropic polarizability alpha (Bohr^3): 63.56
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 802.047
Zero-point vibrational energy (Hartree): 0.128118
Internal energy at 0 K (Hartree): -383.677996
Internal energy at 298.15 K (Hartree): -383.670505
Enthalpy at 298.15 K (Hartree): -383.669561
Free energy at 298.15 K (Hartree): -383.709288
Heat capacity at 298.15 K (cal/mol K): 28.481
Atomization energy at 0 K (kcal/mol): -1547.4509991981
Atomization energy at 298.15 K (kcal/mol): -1556.970938237
Atomization enthalpy at 298.15 K (kcal/mol): -1565.861485749
Atomization free energy at 298.15 K (kcal/mol): -1440.074169154