Molecule SMILES: CNC1(C#N)C(C)C1N
Rotational constants A, B, C (GHz): 1.99316, 1.39379, 1.15094
Dipole moment mu (Debye): 4.2632
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1211.7104
Zero-point vibrational energy (Hartree): 0.170536
Internal energy at 0 K (Hartree): -399.313831
Internal energy at 298.15 K (Hartree): -399.303511
Enthalpy at 298.15 K (Hartree): -399.302567
Free energy at 298.15 K (Hartree): -399.348822
Heat capacity at 298.15 K (cal/mol K): 37.309
Atomization energy at 0 K (kcal/mol): -1869.106465017
Atomization energy at 298.15 K (kcal/mol): -1880.4053920711
Atomization enthalpy at 298.15 K (kcal/mol): -1891.667296094
Atomization free energy at 298.15 K (kcal/mol): -1734.454956288