Molecule SMILES: CCN=C(C(=O)C#C)N
Rotational constants A, B, C (GHz): 2.58978, 1.0833, 0.81671
Dipole moment mu (Debye): 2.1206
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0773
HOMO-LUMO gap (Hartree): 0.1645
Electronic spatial extent r2 (Bohr^2): 1405.8942
Zero-point vibrational energy (Hartree): 0.133282
Internal energy at 0 K (Hartree): -417.991014
Internal energy at 298.15 K (Hartree): -417.980974
Enthalpy at 298.15 K (Hartree): -417.98003
Free energy at 298.15 K (Hartree): -418.026484
Heat capacity at 298.15 K (cal/mol K): 35.831
Atomization energy at 0 K (kcal/mol): -1679.149450573
Atomization energy at 298.15 K (kcal/mol): -1687.958421915
Atomization enthalpy at 298.15 K (kcal/mol): -1697.441337923
Atomization free energy at 298.15 K (kcal/mol): -1564.90704456