Molecule SMILES: CN(C=N)c1ncco1
Rotational constants A, B, C (GHz): 4.26448, 1.16049, 0.91746
Dipole moment mu (Debye): 2.1425
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1217.5809
Zero-point vibrational energy (Hartree): 0.125802
Internal energy at 0 K (Hartree): -434.099567
Internal energy at 298.15 K (Hartree): -434.091237
Enthalpy at 298.15 K (Hartree): -434.090292
Free energy at 298.15 K (Hartree): -434.133487
Heat capacity at 298.15 K (cal/mol K): 29.55
Atomization energy at 0 K (kcal/mol): -1598.663263706
Atomization energy at 298.15 K (kcal/mol): -1607.656095185
Atomization enthalpy at 298.15 K (kcal/mol): -1616.545387679
Atomization free energy at 298.15 K (kcal/mol): -1489.82559271