Molecule SMILES: c1nc([nH]n1)NCCO
Rotational constants A, B, C (GHz): 5.65237, 0.79071, 0.71251
Dipole moment mu (Debye): 5.433
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1528.7056
Zero-point vibrational energy (Hartree): 0.138379
Internal energy at 0 K (Hartree): -451.338542
Internal energy at 298.15 K (Hartree): -451.329862
Enthalpy at 298.15 K (Hartree): -451.328918
Free energy at 298.15 K (Hartree): -451.372911
Heat capacity at 298.15 K (cal/mol K): 30.902
Atomization energy at 0 K (kcal/mol): -1599.675435723
Atomization energy at 298.15 K (kcal/mol): -1609.336564287
Atomization enthalpy at 298.15 K (kcal/mol): -1618.819480295
Atomization free energy at 298.15 K (kcal/mol): -1484.125928463