Molecule SMILES: CCOCCOC=NC
Rotational constants A, B, C (GHz): 1.95261, 0.92059, 0.65763
Dipole moment mu (Debye): 3.3092
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1769.9402
Zero-point vibrational energy (Hartree): 0.191093
Internal energy at 0 K (Hartree): -441.47296
Internal energy at 298.15 K (Hartree): -441.461827
Enthalpy at 298.15 K (Hartree): -441.460883
Free energy at 298.15 K (Hartree): -441.510967
Heat capacity at 298.15 K (cal/mol K): 37.971
Atomization energy at 0 K (kcal/mol): -1992.8179818401
Atomization energy at 298.15 K (kcal/mol): -2005.3838495651
Atomization enthalpy at 298.15 K (kcal/mol): -2017.8317455981
Atomization free energy at 298.15 K (kcal/mol): -1846.792244977