Molecule SMILES: CCOCc1cn[nH]n1
Rotational constants A, B, C (GHz): 5.66577, 0.74392, 0.67118
Dipole moment mu (Debye): 1.3143
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1652.2272
Zero-point vibrational energy (Hartree): 0.14862
Internal energy at 0 K (Hartree): -435.263289
Internal energy at 298.15 K (Hartree): -435.254317
Enthalpy at 298.15 K (Hartree): -435.253373
Free energy at 298.15 K (Hartree): -435.29917
Heat capacity at 298.15 K (cal/mol K): 30.989
Atomization energy at 0 K (kcal/mol): -1701.05767229
Atomization energy at 298.15 K (kcal/mol): -1711.424748479
Atomization enthalpy at 298.15 K (kcal/mol): -1721.500660492
Atomization free energy at 298.15 K (kcal/mol): -1580.0795846711