Molecule SMILES: c1nn(c(=O)o1)CCO
Rotational constants A, B, C (GHz): 2.81906, 1.34373, 1.09407
Dipole moment mu (Debye): 1.8034
Isotropic polarizability alpha (Bohr^3): 62.38
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1103.7928
Zero-point vibrational energy (Hartree): 0.112936
Internal energy at 0 K (Hartree): -491.107806
Internal energy at 298.15 K (Hartree): -491.099482
Enthalpy at 298.15 K (Hartree): -491.098538
Free energy at 298.15 K (Hartree): -491.142291
Heat capacity at 298.15 K (cal/mol K): 29.021
Atomization energy at 0 K (kcal/mol): -1479.428396089
Atomization energy at 298.15 K (kcal/mol): -1487.5358123691
Atomization enthalpy at 298.15 K (kcal/mol): -1495.8327363671
Atomization free energy at 298.15 K (kcal/mol): -1377.426808139