Molecule SMILES: C(c1c(nno1)CO)N
Rotational constants A, B, C (GHz): 1.88571, 1.64702, 0.96444
Dipole moment mu (Debye): 3.1515
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1196.7767
Zero-point vibrational energy (Hartree): 0.124239
Internal energy at 0 K (Hartree): -471.165967
Internal energy at 298.15 K (Hartree): -471.157034
Enthalpy at 298.15 K (Hartree): -471.15609
Free energy at 298.15 K (Hartree): -471.200794
Heat capacity at 298.15 K (cal/mol K): 31.334
Atomization energy at 0 K (kcal/mol): -1503.6540085431
Atomization energy at 298.15 K (kcal/mol): -1512.267824586
Atomization enthalpy at 298.15 K (kcal/mol): -1521.1577445891
Atomization free energy at 298.15 K (kcal/mol): -1395.129464538