Molecule SMILES: CCNc1cocc1C
Rotational constants A, B, C (GHz): 3.05174, 1.02307, 0.77848
Dipole moment mu (Debye): 1.8854
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.1873
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1488.3468
Zero-point vibrational energy (Hartree): 0.170855
Internal energy at 0 K (Hartree): -403.175647
Internal energy at 298.15 K (Hartree): -403.166167
Enthalpy at 298.15 K (Hartree): -403.165223
Free energy at 298.15 K (Hartree): -403.210329
Heat capacity at 298.15 K (cal/mol K): 34.779
Atomization energy at 0 K (kcal/mol): -1943.2698712001
Atomization energy at 298.15 K (kcal/mol): -1955.096533323
Atomization enthalpy at 298.15 K (kcal/mol): -1966.358437346
Atomization free energy at 298.15 K (kcal/mol): -1808.784652356