Molecule SMILES: CN=C(C(=O)C#C)N
Rotational constants A, B, C (GHz): 3.181, 1.63328, 1.08744
Dipole moment mu (Debye): 2.0545
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0777
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 1036.382
Zero-point vibrational energy (Hartree): 0.104567
Internal energy at 0 K (Hartree): -378.701774
Internal energy at 298.15 K (Hartree): -378.692978
Enthalpy at 298.15 K (Hartree): -378.692034
Free energy at 298.15 K (Hartree): -378.735097
Heat capacity at 298.15 K (cal/mol K): 31.028
Atomization energy at 0 K (kcal/mol): -1401.839418275
Atomization energy at 298.15 K (kcal/mol): -1408.762725072
Atomization enthalpy at 298.15 K (kcal/mol): -1416.467280574
Atomization free energy at 298.15 K (kcal/mol): -1308.747830616