Molecule SMILES: O=CNC(CC#N)C#C
Rotational constants A, B, C (GHz): 1.896, 1.35668, 0.86578
Dipole moment mu (Debye): 5.7573
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1286.9416
Zero-point vibrational energy (Hartree): 0.11067
Internal energy at 0 K (Hartree): -416.806202
Internal energy at 298.15 K (Hartree): -416.796708
Enthalpy at 298.15 K (Hartree): -416.795764
Free energy at 298.15 K (Hartree): -416.841666
Heat capacity at 298.15 K (cal/mol K): 32.807
Atomization energy at 0 K (kcal/mol): -1563.520877179
Atomization energy at 298.15 K (kcal/mol): -1570.8953629471
Atomization enthalpy at 298.15 K (kcal/mol): -1579.192286945
Atomization free energy at 298.15 K (kcal/mol): -1462.645667884