Molecule SMILES: CN1CCN(C=O)C1=N
Rotational constants A, B, C (GHz): 3.0364, 1.39184, 0.97958
Dipole moment mu (Debye): 5.4311
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1183.3024
Zero-point vibrational energy (Hartree): 0.149349
Internal energy at 0 K (Hartree): -435.312028
Internal energy at 298.15 K (Hartree): -435.303321
Enthalpy at 298.15 K (Hartree): -435.302377
Free energy at 298.15 K (Hartree): -435.345615
Heat capacity at 298.15 K (cal/mol K): 31.312
Atomization energy at 0 K (kcal/mol): -1731.641833441
Atomization energy at 298.15 K (kcal/mol): -1742.175199515
Atomization enthalpy at 298.15 K (kcal/mol): -1752.251111528
Atomization free energy at 298.15 K (kcal/mol): -1609.224240176