Molecule SMILES: O=CNCC1NC1C#N
Rotational constants A, B, C (GHz): 4.04731, 0.80541, 0.7633
Dipole moment mu (Debye): 3.4328
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1462.711
Zero-point vibrational energy (Hartree): 0.124737
Internal energy at 0 K (Hartree): -434.072756
Internal energy at 298.15 K (Hartree): -434.063744
Enthalpy at 298.15 K (Hartree): -434.0628
Free energy at 298.15 K (Hartree): -434.108269
Heat capacity at 298.15 K (cal/mol K): 31.179
Atomization energy at 0 K (kcal/mol): -1581.839119907
Atomization energy at 298.15 K (kcal/mol): -1590.403990248
Atomization enthalpy at 298.15 K (kcal/mol): -1599.293910251
Atomization free energy at 298.15 K (kcal/mol): -1474.001070748