Molecule SMILES: CCNc1ncon1
Rotational constants A, B, C (GHz): 7.57383, 1.13128, 0.99933
Dipole moment mu (Debye): 1.8845
Isotropic polarizability alpha (Bohr^3): 63.66
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1138.0301
Zero-point vibrational energy (Hartree): 0.120008
Internal energy at 0 K (Hartree): -395.984109
Internal energy at 298.15 K (Hartree): -395.976556
Enthalpy at 298.15 K (Hartree): -395.975611
Free energy at 298.15 K (Hartree): -396.016781
Heat capacity at 298.15 K (cal/mol K): 26.624
Atomization energy at 0 K (kcal/mol): -1430.060380532
Atomization energy at 298.15 K (kcal/mol): -1438.651606251
Atomization enthalpy at 298.15 K (kcal/mol): -1446.948530249
Atomization free energy at 298.15 K (kcal/mol): -1329.566696709