Molecule SMILES: CN=C(c1ncco1)N
Rotational constants A, B, C (GHz): 4.45464, 1.09828, 0.88708
Dipole moment mu (Debye): 1.4544
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1271.4332
Zero-point vibrational energy (Hartree): 0.125296
Internal energy at 0 K (Hartree): -434.102769
Internal energy at 298.15 K (Hartree): -434.094433
Enthalpy at 298.15 K (Hartree): -434.093489
Free energy at 298.15 K (Hartree): -434.135989
Heat capacity at 298.15 K (cal/mol K): 30.466
Atomization energy at 0 K (kcal/mol): -1600.672547524
Atomization energy at 298.15 K (kcal/mol): -1609.661613949
Atomization enthalpy at 298.15 K (kcal/mol): -1618.551533952
Atomization free energy at 298.15 K (kcal/mol): -1491.395620228