Molecule SMILES: CC(=N)Nc1conn1
Rotational constants A, B, C (GHz): 5.01532, 0.98994, 0.83103
Dipole moment mu (Debye): 4.9502
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1311.384
Zero-point vibrational energy (Hartree): 0.112639
Internal energy at 0 K (Hartree): -450.113494
Internal energy at 298.15 K (Hartree): -450.105232
Enthalpy at 298.15 K (Hartree): -450.104288
Free energy at 298.15 K (Hartree): -450.147175
Heat capacity at 298.15 K (cal/mol K): 29.607
Atomization energy at 0 K (kcal/mol): -1458.798410205
Atomization energy at 298.15 K (kcal/mol): -1466.944732043
Atomization enthalpy at 298.15 K (kcal/mol): -1475.241656041
Atomization free energy at 298.15 K (kcal/mol): -1356.188138525