Molecule SMILES: c1[nH]c2c(n1)[nH]nc2O
Rotational constants A, B, C (GHz): 3.62471, 1.65021, 1.13396
Dipole moment mu (Debye): 1.9719
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 964.0854
Zero-point vibrational energy (Hartree): 0.093295
Internal energy at 0 K (Hartree): -448.952003
Internal energy at 298.15 K (Hartree): -448.945178
Enthalpy at 298.15 K (Hartree): -448.944234
Free energy at 298.15 K (Hartree): -448.983029
Heat capacity at 298.15 K (cal/mol K): 26.184
Atomization energy at 0 K (kcal/mol): -1357.8039742
Atomization energy at 298.15 K (kcal/mol): -1365.074920983
Atomization enthalpy at 298.15 K (kcal/mol): -1372.185852971
Atomization free energy at 298.15 K (kcal/mol): -1266.898627897