Molecule SMILES: C#CC(=O)C(=N)N
Rotational constants A, B, C (GHz): 4.86338, 2.22343, 1.52747
Dipole moment mu (Debye): 1.8806
Isotropic polarizability alpha (Bohr^3): 56.32
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0811
HOMO-LUMO gap (Hartree): 0.1719
Electronic spatial extent r2 (Bohr^2): 735.4016
Zero-point vibrational energy (Hartree): 0.077006
Internal energy at 0 K (Hartree): -339.41629
Internal energy at 298.15 K (Hartree): -339.409078
Enthalpy at 298.15 K (Hartree): -339.408134
Free energy at 298.15 K (Hartree): -339.447459
Heat capacity at 298.15 K (cal/mol K): 25.653
Atomization energy at 0 K (kcal/mol): -1126.886309781
Atomization energy at 298.15 K (kcal/mol): -1132.137305093
Atomization enthalpy at 298.15 K (kcal/mol): -1138.063500089
Atomization free energy at 298.15 K (kcal/mol): -1054.941147913