Molecule SMILES: CC12OC3C1COC23C
Rotational constants A, B, C (GHz): 2.18417, 1.96559, 1.66067
Dipole moment mu (Debye): 1.1729
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 956.5563
Zero-point vibrational energy (Hartree): 0.158253
Internal energy at 0 K (Hartree): -422.97773
Internal energy at 298.15 K (Hartree): -422.969735
Enthalpy at 298.15 K (Hartree): -422.96879
Free energy at 298.15 K (Hartree): -423.009648
Heat capacity at 298.15 K (cal/mol K): 31.697
Atomization energy at 0 K (kcal/mol): -1831.3461109421
Atomization energy at 298.15 K (kcal/mol): -1843.216071186
Atomization enthalpy at 298.15 K (kcal/mol): -1853.884351695
Atomization free energy at 298.15 K (kcal/mol): -1701.8640213551