Molecule SMILES: c1ncn(n1)CCCO
Rotational constants A, B, C (GHz): 5.64016, 0.68665, 0.6602
Dipole moment mu (Debye): 4.2822
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1678.0978
Zero-point vibrational energy (Hartree): 0.14943
Internal energy at 0 K (Hartree): -435.282769
Internal energy at 298.15 K (Hartree): -435.273924
Enthalpy at 298.15 K (Hartree): -435.27298
Free energy at 298.15 K (Hartree): -435.317965
Heat capacity at 298.15 K (cal/mol K): 30.752
Atomization energy at 0 K (kcal/mol): -1713.28154761
Atomization energy at 298.15 K (kcal/mol): -1723.7283174421
Atomization enthalpy at 298.15 K (kcal/mol): -1733.804229455
Atomization free energy at 298.15 K (kcal/mol): -1591.873616326