Molecule SMILES: c1cn[nH]c1NCCO
Rotational constants A, B, C (GHz): 5.505, 0.76468, 0.69445
Dipole moment mu (Debye): 4.8474
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1582.5629
Zero-point vibrational energy (Hartree): 0.149673
Internal energy at 0 K (Hartree): -435.269705
Internal energy at 298.15 K (Hartree): -435.260844
Enthalpy at 298.15 K (Hartree): -435.2599
Free energy at 298.15 K (Hartree): -435.304164
Heat capacity at 298.15 K (cal/mol K): 32.205
Atomization energy at 0 K (kcal/mol): -1705.083770034
Atomization energy at 298.15 K (kcal/mol): -1715.520499722
Atomization enthalpy at 298.15 K (kcal/mol): -1725.596411735
Atomization free energy at 298.15 K (kcal/mol): -1583.2133646171