Molecule SMILES: CCNc1cc(no1)O
Rotational constants A, B, C (GHz): 6.79996, 0.77898, 0.70771
Dipole moment mu (Debye): 3.1242
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1565.8581
Zero-point vibrational energy (Hartree): 0.135987
Internal energy at 0 K (Hartree): -455.143789
Internal energy at 298.15 K (Hartree): -455.134945
Enthalpy at 298.15 K (Hartree): -455.134001
Free energy at 298.15 K (Hartree): -455.178044
Heat capacity at 298.15 K (cal/mol K): 32.266
Atomization energy at 0 K (kcal/mol): -1638.3412852851
Atomization energy at 298.15 K (kcal/mol): -1647.9001298821
Atomization enthalpy at 298.15 K (kcal/mol): -1657.38304589
Atomization free energy at 298.15 K (kcal/mol): -1523.080432165