Molecule SMILES: COC12CC3OC1C23O
Rotational constants A, B, C (GHz): 2.60226, 1.54939, 1.27051
Dipole moment mu (Debye): 0.3728
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1044.4512
Zero-point vibrational energy (Hartree): 0.134283
Internal energy at 0 K (Hartree): -458.86376
Internal energy at 298.15 K (Hartree): -458.855598
Enthalpy at 298.15 K (Hartree): -458.854654
Free energy at 298.15 K (Hartree): -458.89647
Heat capacity at 298.15 K (cal/mol K): 31.02
Atomization energy at 0 K (kcal/mol): -1623.4956773631
Atomization energy at 298.15 K (kcal/mol): -1633.4831106071
Atomization enthalpy at 298.15 K (kcal/mol): -1642.966026615
Atomization free energy at 298.15 K (kcal/mol): -1507.6255130041