Molecule SMILES: CNC1(C)CNC1C#N
Rotational constants A, B, C (GHz): 2.18119, 1.34067, 1.12924
Dipole moment mu (Debye): 4.8957
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1210.0951
Zero-point vibrational energy (Hartree): 0.170909
Internal energy at 0 K (Hartree): -399.305822
Internal energy at 298.15 K (Hartree): -399.296193
Enthalpy at 298.15 K (Hartree): -399.295249
Free energy at 298.15 K (Hartree): -399.34016
Heat capacity at 298.15 K (cal/mol K): 35.508
Atomization energy at 0 K (kcal/mol): -1864.080745436
Atomization energy at 298.15 K (kcal/mol): -1875.8132812091
Atomization enthalpy at 298.15 K (kcal/mol): -1887.075185232
Atomization free energy at 298.15 K (kcal/mol): -1729.0194733301