Molecule SMILES: O=C1CC2NC2C1C#N
Rotational constants A, B, C (GHz): 2.54516, 1.68852, 1.15255
Dipole moment mu (Debye): 6.8126
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1026.0453
Zero-point vibrational energy (Hartree): 0.113715
Internal energy at 0 K (Hartree): -416.820717
Internal energy at 298.15 K (Hartree): -416.813266
Enthalpy at 298.15 K (Hartree): -416.812322
Free energy at 298.15 K (Hartree): -416.853129
Heat capacity at 298.15 K (cal/mol K): 27.991
Atomization energy at 0 K (kcal/mol): -1572.629170314
Atomization energy at 298.15 K (kcal/mol): -1581.285656969
Atomization enthalpy at 298.15 K (kcal/mol): -1589.582580967
Atomization free energy at 298.15 K (kcal/mol): -1469.838803551