Molecule SMILES: N=C(C#N)N1CCCC1
Rotational constants A, B, C (GHz): 3.15552, 1.21104, 0.90394
Dipole moment mu (Debye): 6.2813
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1259.8194
Zero-point vibrational energy (Hartree): 0.149923
Internal energy at 0 K (Hartree): -398.154051
Internal energy at 298.15 K (Hartree): -398.14551
Enthalpy at 298.15 K (Hartree): -398.144566
Free energy at 298.15 K (Hartree): -398.187969
Heat capacity at 298.15 K (cal/mol K): 30.958
Atomization energy at 0 K (kcal/mol): -1769.185696911
Atomization energy at 298.15 K (kcal/mol): -1779.823856988
Atomization enthalpy at 298.15 K (kcal/mol): -1789.899769001
Atomization free energy at 298.15 K (kcal/mol): -1647.231832797