Molecule SMILES: c1[nH]nc(n1)NCCO
Rotational constants A, B, C (GHz): 5.69745, 0.78934, 0.71098
Dipole moment mu (Debye): 1.0715
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1533.3645
Zero-point vibrational energy (Hartree): 0.138338
Internal energy at 0 K (Hartree): -451.34006
Internal energy at 298.15 K (Hartree): -451.331426
Enthalpy at 298.15 K (Hartree): -451.330482
Free energy at 298.15 K (Hartree): -451.374334
Heat capacity at 298.15 K (cal/mol K): 30.954
Atomization energy at 0 K (kcal/mol): -1600.627994385
Atomization energy at 298.15 K (kcal/mol): -1610.3179883631
Atomization enthalpy at 298.15 K (kcal/mol): -1619.8009043711
Atomization free energy at 298.15 K (kcal/mol): -1485.01887377