Molecule SMILES: O=CNCC1NC1C#C
Rotational constants A, B, C (GHz): 3.85544, 0.77368, 0.70898
Dipole moment mu (Debye): 3.2268
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1565.8042
Zero-point vibrational energy (Hartree): 0.135191
Internal energy at 0 K (Hartree): -417.967174
Internal energy at 298.15 K (Hartree): -417.957862
Enthalpy at 298.15 K (Hartree): -417.956917
Free energy at 298.15 K (Hartree): -418.002962
Heat capacity at 298.15 K (cal/mol K): 33.078
Atomization energy at 0 K (kcal/mol): -1664.189636013
Atomization energy at 298.15 K (kcal/mol): -1673.455433907
Atomization enthalpy at 298.15 K (kcal/mol): -1682.937722406
Atomization free energy at 298.15 K (kcal/mol): -1550.1467778621