Molecule SMILES: O=C1C=C(C#N)C2NC12
Rotational constants A, B, C (GHz): 3.60922, 1.2601, 0.9874
Dipole moment mu (Debye): 3.2834
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.1048
HOMO-LUMO gap (Hartree): 0.1568
Electronic spatial extent r2 (Bohr^2): 1104.5656
Zero-point vibrational energy (Hartree): 0.090608
Internal energy at 0 K (Hartree): -415.613997
Internal energy at 298.15 K (Hartree): -415.606949
Enthalpy at 298.15 K (Hartree): -415.606005
Free energy at 298.15 K (Hartree): -415.645783
Heat capacity at 298.15 K (cal/mol K): 26.308
Atomization energy at 0 K (kcal/mol): -1443.253129748
Atomization energy at 298.15 K (kcal/mol): -1450.385397042
Atomization enthalpy at 298.15 K (kcal/mol): -1457.49632903
Atomization free energy at 298.15 K (kcal/mol): -1353.440904123