Molecule SMILES: CCCNc1ccco1
Rotational constants A, B, C (GHz): 5.89226, 0.70878, 0.64996
Dipole moment mu (Debye): 1.5659
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.178
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1756.1497
Zero-point vibrational energy (Hartree): 0.171427
Internal energy at 0 K (Hartree): -403.174424
Internal energy at 298.15 K (Hartree): -403.165144
Enthalpy at 298.15 K (Hartree): -403.1642
Free energy at 298.15 K (Hartree): -403.20978
Heat capacity at 298.15 K (cal/mol K): 33.771
Atomization energy at 0 K (kcal/mol): -1942.502427693
Atomization energy at 298.15 K (kcal/mol): -1954.4545916161
Atomization enthalpy at 298.15 K (kcal/mol): -1965.716495639
Atomization free energy at 298.15 K (kcal/mol): -1808.4401499151