Molecule SMILES: c1c(c(oc1N)N)CO
Rotational constants A, B, C (GHz): 2.48351, 1.259, 0.8734
Dipole moment mu (Debye): 3.1066
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.1822
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1294.9824
Zero-point vibrational energy (Hartree): 0.136258
Internal energy at 0 K (Hartree): -455.160259
Internal energy at 298.15 K (Hartree): -455.150901
Enthalpy at 298.15 K (Hartree): -455.149957
Free energy at 298.15 K (Hartree): -455.194528
Heat capacity at 298.15 K (cal/mol K): 34.291
Atomization energy at 0 K (kcal/mol): -1648.6763585151
Atomization energy at 298.15 K (kcal/mol): -1657.912663486
Atomization enthalpy at 298.15 K (kcal/mol): -1667.395579494
Atomization free energy at 298.15 K (kcal/mol): -1533.424290521