Molecule SMILES: N=C1NC=C(CC#N)O1
Rotational constants A, B, C (GHz): 5.98515, 0.90979, 0.79359
Dipole moment mu (Debye): 0.5536
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1329.2235
Zero-point vibrational energy (Hartree): 0.101433
Internal energy at 0 K (Hartree): -432.90371
Internal energy at 298.15 K (Hartree): -432.895525
Enthalpy at 298.15 K (Hartree): -432.894581
Free energy at 298.15 K (Hartree): -432.937288
Heat capacity at 298.15 K (cal/mol K): 29.224
Atomization energy at 0 K (kcal/mol): -1476.103853407
Atomization energy at 298.15 K (kcal/mol): -1483.4105682031
Atomization enthalpy at 298.15 K (kcal/mol): -1491.114496196
Atomization free energy at 298.15 K (kcal/mol): -1380.422536105