Molecule SMILES: NC1C(O)C2NC12C#N
Rotational constants A, B, C (GHz): 3.21517, 1.27126, 1.07385
Dipole moment mu (Debye): 1.6203
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1109.4756
Zero-point vibrational energy (Hartree): 0.125354
Internal energy at 0 K (Hartree): -434.022219
Internal energy at 298.15 K (Hartree): -434.013838
Enthalpy at 298.15 K (Hartree): -434.012893
Free energy at 298.15 K (Hartree): -434.055307
Heat capacity at 298.15 K (cal/mol K): 31.438
Atomization energy at 0 K (kcal/mol): -1550.126697574
Atomization energy at 298.15 K (kcal/mol): -1559.087526094
Atomization enthalpy at 298.15 K (kcal/mol): -1567.976818588
Atomization free energy at 298.15 K (kcal/mol): -1440.76693909