Molecule SMILES: NC1C(=O)NC=C1C#N
Rotational constants A, B, C (GHz): 3.39456, 1.25448, 0.94956
Dipole moment mu (Debye): 3.5072
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1142.138
Zero-point vibrational energy (Hartree): 0.102559
Internal energy at 0 K (Hartree): -432.91672
Internal energy at 298.15 K (Hartree): -432.908598
Enthalpy at 298.15 K (Hartree): -432.907654
Free energy at 298.15 K (Hartree): -432.949713
Heat capacity at 298.15 K (cal/mol K): 29.578
Atomization energy at 0 K (kcal/mol): -1484.267745497
Atomization energy at 298.15 K (kcal/mol): -1491.61399336
Atomization enthalpy at 298.15 K (kcal/mol): -1499.317921353
Atomization free energy at 298.15 K (kcal/mol): -1388.21933543