Molecule SMILES: CCOC(=NCC#N)N
Rotational constants A, B, C (GHz): 4.23015, 0.77476, 0.71823
Dipole moment mu (Debye): 3.1413
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1600.748
Zero-point vibrational energy (Hartree): 0.146606
Internal energy at 0 K (Hartree): -435.292894
Internal energy at 298.15 K (Hartree): -435.282832
Enthalpy at 298.15 K (Hartree): -435.281888
Free energy at 298.15 K (Hartree): -435.328787
Heat capacity at 298.15 K (cal/mol K): 35.226
Atomization energy at 0 K (kcal/mol): -1719.635076235
Atomization energy at 298.15 K (kcal/mol): -1729.318167614
Atomization enthalpy at 298.15 K (kcal/mol): -1739.394079627
Atomization free energy at 298.15 K (kcal/mol): -1598.664518724