Molecule SMILES: CCNc1conc1C
Rotational constants A, B, C (GHz): 3.18561, 1.00961, 0.77891
Dipole moment mu (Debye): 4.1384
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1470.4974
Zero-point vibrational energy (Hartree): 0.158901
Internal energy at 0 K (Hartree): -419.203392
Internal energy at 298.15 K (Hartree): -419.194066
Enthalpy at 298.15 K (Hartree): -419.193122
Free energy at 298.15 K (Hartree): -419.238078
Heat capacity at 298.15 K (cal/mol K): 33.705
Atomization energy at 0 K (kcal/mol): -1812.075937061
Atomization energy at 298.15 K (kcal/mol): -1823.1100553171
Atomization enthalpy at 298.15 K (kcal/mol): -1833.778963335
Atomization free energy at 298.15 K (kcal/mol): -1683.97060222