Molecule SMILES: O=C1CC2NC12C#N
Rotational constants A, B, C (GHz): 3.40244, 1.9985, 1.43187
Dipole moment mu (Debye): 4.7917
Isotropic polarizability alpha (Bohr^3): 61.53
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 824.11
Zero-point vibrational energy (Hartree): 0.083885
Internal energy at 0 K (Hartree): -377.497827
Internal energy at 298.15 K (Hartree): -377.491175
Enthalpy at 298.15 K (Hartree): -377.490231
Free energy at 298.15 K (Hartree): -377.528842
Heat capacity at 298.15 K (cal/mol K): 24.362
Atomization energy at 0 K (kcal/mol): -1274.203460166
Atomization energy at 298.15 K (kcal/mol): -1280.695040771
Atomization enthalpy at 298.15 K (kcal/mol): -1287.213604263
Atomization free energy at 298.15 K (kcal/mol): -1193.034543507