Molecule SMILES: N=C(C#N)N1CCC=C1
Rotational constants A, B, C (GHz): 3.30355, 1.2624, 0.9238
Dipole moment mu (Debye): 5.5961
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 1201.7048
Zero-point vibrational energy (Hartree): 0.125512
Internal energy at 0 K (Hartree): -396.946638
Internal energy at 298.15 K (Hartree): -396.938193
Enthalpy at 298.15 K (Hartree): -396.937249
Free energy at 298.15 K (Hartree): -396.981672
Heat capacity at 298.15 K (cal/mol K): 29.813
Atomization energy at 0 K (kcal/mol): -1639.374792608
Atomization energy at 298.15 K (kcal/mol): -1648.296088061
Atomization enthalpy at 298.15 K (kcal/mol): -1657.186008064
Atomization free energy at 298.15 K (kcal/mol): -1531.49219031