Molecule SMILES: CCNc1cocc1N
Rotational constants A, B, C (GHz): 3.1274, 1.02188, 0.78261
Dipole moment mu (Debye): 2.2329
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.1809
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1460.3931
Zero-point vibrational energy (Hartree): 0.159665
Internal energy at 0 K (Hartree): -419.216833
Internal energy at 298.15 K (Hartree): -419.207277
Enthalpy at 298.15 K (Hartree): -419.206333
Free energy at 298.15 K (Hartree): -419.251849
Heat capacity at 298.15 K (cal/mol K): 34.787
Atomization energy at 0 K (kcal/mol): -1820.51028553
Atomization energy at 298.15 K (kcal/mol): -1831.400076716
Atomization enthalpy at 298.15 K (kcal/mol): -1842.068984734
Atomization free energy at 298.15 K (kcal/mol): -1692.612028659