Molecule SMILES: N=C1ON=C(CC#N)O1
Rotational constants A, B, C (GHz): 6.47749, 0.92197, 0.81111
Dipole moment mu (Debye): 2.5542
Isotropic polarizability alpha (Bohr^3): 62.11
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1281.7642
Zero-point vibrational energy (Hartree): 0.07717
Internal energy at 0 K (Hartree): -468.798519
Internal energy at 298.15 K (Hartree): -468.790976
Enthalpy at 298.15 K (Hartree): -468.790032
Free energy at 298.15 K (Hartree): -468.831585
Heat capacity at 298.15 K (cal/mol K): 26.49
Atomization energy at 0 K (kcal/mol): -1273.762321339
Atomization energy at 298.15 K (kcal/mol): -1279.6941639161
Atomization enthalpy at 298.15 K (kcal/mol): -1286.212099899
Atomization free energy at 298.15 K (kcal/mol): -1190.874657529