Molecule SMILES: C1CC1CN=C(C#N)N
Rotational constants A, B, C (GHz): 4.7195, 0.80481, 0.73599
Dipole moment mu (Debye): 5.2831
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1523.1736
Zero-point vibrational energy (Hartree): 0.147433
Internal energy at 0 K (Hartree): -398.122636
Internal energy at 298.15 K (Hartree): -398.113246
Enthalpy at 298.15 K (Hartree): -398.112302
Free energy at 298.15 K (Hartree): -398.157627
Heat capacity at 298.15 K (cal/mol K): 34.103
Atomization energy at 0 K (kcal/mol): -1749.472501676
Atomization energy at 298.15 K (kcal/mol): -1759.577906612
Atomization enthalpy at 298.15 K (kcal/mol): -1769.653818625
Atomization free energy at 298.15 K (kcal/mol): -1628.191954719