Molecule SMILES: CCNc1c(non1)C
Rotational constants A, B, C (GHz): 3.2262, 1.03134, 0.79444
Dipole moment mu (Debye): 4.9452
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1435.9291
Zero-point vibrational energy (Hartree): 0.146927
Internal energy at 0 K (Hartree): -435.23763
Internal energy at 298.15 K (Hartree): -435.228403
Enthalpy at 298.15 K (Hartree): -435.227459
Free energy at 298.15 K (Hartree): -435.27226
Heat capacity at 298.15 K (cal/mol K): 32.917
Atomization energy at 0 K (kcal/mol): -1684.956418859
Atomization energy at 298.15 K (kcal/mol): -1695.163480253
Atomization enthalpy at 298.15 K (kcal/mol): -1705.239392266
Atomization free energy at 298.15 K (kcal/mol): -1563.193317481