Molecule SMILES: CC(N=C(N)C=O)C#C
Rotational constants A, B, C (GHz): 3.03419, 0.98373, 0.80157
Dipole moment mu (Debye): 2.25
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.065
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1414.1594
Zero-point vibrational energy (Hartree): 0.133128
Internal energy at 0 K (Hartree): -417.989843
Internal energy at 298.15 K (Hartree): -417.980043
Enthalpy at 298.15 K (Hartree): -417.979099
Free energy at 298.15 K (Hartree): -418.024646
Heat capacity at 298.15 K (cal/mol K): 35.619
Atomization energy at 0 K (kcal/mol): -1678.414637534
Atomization energy at 298.15 K (kcal/mol): -1687.3742110361
Atomization enthalpy at 298.15 K (kcal/mol): -1696.857127044
Atomization free energy at 298.15 K (kcal/mol): -1563.753683018