Molecule SMILES: NC(COCC#N)C#N
Rotational constants A, B, C (GHz): 2.27611, 1.00183, 0.99361
Dipole moment mu (Debye): 4.2861
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1308.8083
Zero-point vibrational energy (Hartree): 0.123649
Internal energy at 0 K (Hartree): -434.06175
Internal energy at 298.15 K (Hartree): -434.052004
Enthalpy at 298.15 K (Hartree): -434.05106
Free energy at 298.15 K (Hartree): -434.098029
Heat capacity at 298.15 K (cal/mol K): 33.183
Atomization energy at 0 K (kcal/mol): -1574.9327558531
Atomization energy at 298.15 K (kcal/mol): -1583.037034588
Atomization enthalpy at 298.15 K (kcal/mol): -1591.926954591
Atomization free energy at 298.15 K (kcal/mol): -1467.575378588