Molecule SMILES: CCCNc1cnon1
Rotational constants A, B, C (GHz): 6.36721, 0.67998, 0.62545
Dipole moment mu (Debye): 5.0535
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1755.4057
Zero-point vibrational energy (Hartree): 0.147699
Internal energy at 0 K (Hartree): -435.226033
Internal energy at 298.15 K (Hartree): -435.217065
Enthalpy at 298.15 K (Hartree): -435.216121
Free energy at 298.15 K (Hartree): -435.261159
Heat capacity at 298.15 K (cal/mol K): 31.664
Atomization energy at 0 K (kcal/mol): -1677.679196986
Atomization energy at 298.15 K (kcal/mol): -1688.048783211
Atomization enthalpy at 298.15 K (kcal/mol): -1698.124695224
Atomization free energy at 298.15 K (kcal/mol): -1556.227340072