Molecule SMILES: c1c[nH]c2c1[nH]nc2O
Rotational constants A, B, C (GHz): 3.49407, 1.64266, 1.11737
Dipole moment mu (Debye): 1.6047
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.192
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 992.9208
Zero-point vibrational energy (Hartree): 0.104187
Internal energy at 0 K (Hartree): -432.89425
Internal energy at 298.15 K (Hartree): -432.886821
Enthalpy at 298.15 K (Hartree): -432.885876
Free energy at 298.15 K (Hartree): -432.92664
Heat capacity at 298.15 K (cal/mol K): 27.874
Atomization energy at 0 K (kcal/mol): -1470.167618267
Atomization energy at 298.15 K (kcal/mol): -1477.948729867
Atomization enthalpy at 298.15 K (kcal/mol): -1485.652030351
Atomization free energy at 298.15 K (kcal/mol): -1373.740820273