Molecule SMILES: CCNc1nc(co1)O
Rotational constants A, B, C (GHz): 6.28758, 0.80467, 0.72345
Dipole moment mu (Debye): 2.6959
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.1867
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1538.9544
Zero-point vibrational energy (Hartree): 0.136357
Internal energy at 0 K (Hartree): -455.179156
Internal energy at 298.15 K (Hartree): -455.170261
Enthalpy at 298.15 K (Hartree): -455.169317
Free energy at 298.15 K (Hartree): -455.213423
Heat capacity at 298.15 K (cal/mol K): 32.342
Atomization energy at 0 K (kcal/mol): -1660.534396088
Atomization energy at 298.15 K (kcal/mol): -1670.061237726
Atomization enthalpy at 298.15 K (kcal/mol): -1679.544153734
Atomization free energy at 298.15 K (kcal/mol): -1545.281073076