Molecule SMILES: NC1C(N)C1(CO)C#N
Rotational constants A, B, C (GHz): 1.96473, 1.45196, 1.13754
Dipole moment mu (Debye): 3.8527
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1160.2489
Zero-point vibrational energy (Hartree): 0.1481
Internal energy at 0 K (Hartree): -435.243154
Internal energy at 298.15 K (Hartree): -435.233418
Enthalpy at 298.15 K (Hartree): -435.232473
Free energy at 298.15 K (Hartree): -435.277452
Heat capacity at 298.15 K (cal/mol K): 35.842
Atomization energy at 0 K (kcal/mol): -1688.422778575
Atomization energy at 298.15 K (kcal/mol): -1698.310437888
Atomization enthalpy at 298.15 K (kcal/mol): -1708.385722392
Atomization free energy at 298.15 K (kcal/mol): -1566.451344209