Molecule SMILES: CNC(C#N)C1(C)CN1
Rotational constants A, B, C (GHz): 2.18436, 1.4331, 0.97979
Dipole moment mu (Debye): 2.5068
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1261.245
Zero-point vibrational energy (Hartree): 0.170473
Internal energy at 0 K (Hartree): -399.305593
Internal energy at 298.15 K (Hartree): -399.295637
Enthalpy at 298.15 K (Hartree): -399.294692
Free energy at 298.15 K (Hartree): -399.340482
Heat capacity at 298.15 K (cal/mol K): 36.173
Atomization energy at 0 K (kcal/mol): -1863.937045875
Atomization energy at 298.15 K (kcal/mol): -1875.464386205
Atomization enthalpy at 298.15 K (kcal/mol): -1886.725662719
Atomization free energy at 298.15 K (kcal/mol): -1729.221531228