Molecule SMILES: CN=c1oc(c(o1)O)N
Rotational constants A, B, C (GHz): 3.31265, 1.20097, 0.89092
Dipole moment mu (Debye): 2.0922
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1251.4797
Zero-point vibrational energy (Hartree): 0.11068
Internal energy at 0 K (Hartree): -491.083488
Internal energy at 298.15 K (Hartree): -491.074097
Enthalpy at 298.15 K (Hartree): -491.073153
Free energy at 298.15 K (Hartree): -491.119153
Heat capacity at 298.15 K (cal/mol K): 32.485
Atomization energy at 0 K (kcal/mol): -1464.168632227
Atomization energy at 298.15 K (kcal/mol): -1471.606496404
Atomization enthalpy at 298.15 K (kcal/mol): -1479.903420402
Atomization free energy at 298.15 K (kcal/mol): -1362.907504897