Molecule SMILES: c1nc(n(n1)CCO)N
Rotational constants A, B, C (GHz): 3.08019, 1.32513, 1.00263
Dipole moment mu (Debye): 4.4595
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1159.8284
Zero-point vibrational energy (Hartree): 0.138905
Internal energy at 0 K (Hartree): -451.348188
Internal energy at 298.15 K (Hartree): -451.339893
Enthalpy at 298.15 K (Hartree): -451.338948
Free energy at 298.15 K (Hartree): -451.381414
Heat capacity at 298.15 K (cal/mol K): 30.851
Atomization energy at 0 K (kcal/mol): -1605.728387537
Atomization energy at 298.15 K (kcal/mol): -1615.631107066
Atomization enthalpy at 298.15 K (kcal/mol): -1625.113395565
Atomization free energy at 298.15 K (kcal/mol): -1489.46163749