Molecule SMILES: CNCC(OC=N)C#N
Rotational constants A, B, C (GHz): 1.69384, 1.32055, 0.7831
Dipole moment mu (Debye): 3.5525
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1441.0027
Zero-point vibrational energy (Hartree): 0.146168
Internal energy at 0 K (Hartree): -435.252471
Internal energy at 298.15 K (Hartree): -435.242178
Enthalpy at 298.15 K (Hartree): -435.241234
Free energy at 298.15 K (Hartree): -435.289372
Heat capacity at 298.15 K (cal/mol K): 34.773
Atomization energy at 0 K (kcal/mol): -1694.2692799281
Atomization energy at 298.15 K (kcal/mol): -1703.807416728
Atomization enthalpy at 298.15 K (kcal/mol): -1713.883328741
Atomization free energy at 298.15 K (kcal/mol): -1573.931251489