Molecule SMILES: C(C#N)N
Rotational constants A, B, C (GHz): 32.19893, 4.76299, 4.30696
Dipole moment mu (Debye): 4.4361
Isotropic polarizability alpha (Bohr^3): 31.81
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 295.6635
Zero-point vibrational energy (Hartree): 0.063305
Internal energy at 0 K (Hartree): -188.042067
Internal energy at 298.15 K (Hartree): -188.037478
Enthalpy at 298.15 K (Hartree): -188.036534
Free energy at 298.15 K (Hartree): -188.06863
Heat capacity at 298.15 K (cal/mol K): 14.488
Atomization energy at 0 K (kcal/mol): -740.278014881
Atomization energy at 298.15 K (kcal/mol): -744.50805305
Atomization enthalpy at 298.15 K (kcal/mol): -748.657142558
Atomization free energy at 298.15 K (kcal/mol): -693.079925446