Molecule SMILES: CCCNc1ccno1
Rotational constants A, B, C (GHz): 6.12966, 0.71038, 0.6467
Dipole moment mu (Debye): 4.1189
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1734.3077
Zero-point vibrational energy (Hartree): 0.159588
Internal energy at 0 K (Hartree): -419.205417
Internal energy at 298.15 K (Hartree): -419.196241
Enthalpy at 298.15 K (Hartree): -419.195297
Free energy at 298.15 K (Hartree): -419.240756
Heat capacity at 298.15 K (cal/mol K): 32.837
Atomization energy at 0 K (kcal/mol): -1813.3466427861
Atomization energy at 298.15 K (kcal/mol): -1824.4748873921
Atomization enthalpy at 298.15 K (kcal/mol): -1835.14379541
Atomization free energy at 298.15 K (kcal/mol): -1685.651071322