Molecule SMILES: COCC1(CN1)COC
Rotational constants A, B, C (GHz): 2.45287, 1.01931, 0.85676
Dipole moment mu (Debye): 1.6856
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1475.7028
Zero-point vibrational energy (Hartree): 0.192526
Internal energy at 0 K (Hartree): -441.43167
Internal energy at 298.15 K (Hartree): -441.421061
Enthalpy at 298.15 K (Hartree): -441.420117
Free energy at 298.15 K (Hartree): -441.468144
Heat capacity at 298.15 K (cal/mol K): 37.177
Atomization energy at 0 K (kcal/mol): -1966.9081352301
Atomization energy at 298.15 K (kcal/mol): -1979.8028176711
Atomization enthalpy at 298.15 K (kcal/mol): -1992.250713704
Atomization free energy at 298.15 K (kcal/mol): -1819.92042707