Molecule SMILES: C#CCNC(=O)NC=N
Rotational constants A, B, C (GHz): 4.74227, 0.67986, 0.64086
Dipole moment mu (Debye): 2.3733
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1710.6654
Zero-point vibrational energy (Hartree): 0.123382
Internal energy at 0 K (Hartree): -434.072041
Internal energy at 298.15 K (Hartree): -434.062303
Enthalpy at 298.15 K (Hartree): -434.061359
Free energy at 298.15 K (Hartree): -434.108083
Heat capacity at 298.15 K (cal/mol K): 33.928
Atomization energy at 0 K (kcal/mol): -1581.390450972
Atomization energy at 298.15 K (kcal/mol): -1589.499749779
Atomization enthalpy at 298.15 K (kcal/mol): -1598.389669782
Atomization free energy at 298.15 K (kcal/mol): -1473.884354074