Molecule SMILES: c1c(cncn1)O
Rotational constants A, B, C (GHz): 6.04892, 2.75968, 1.89509
Dipole moment mu (Debye): 2.7383
Isotropic polarizability alpha (Bohr^3): 54.08
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 609.0979
Zero-point vibrational energy (Hartree): 0.081173
Internal energy at 0 K (Hartree): -339.482903
Internal energy at 298.15 K (Hartree): -339.477651
Enthalpy at 298.15 K (Hartree): -339.476706
Free energy at 298.15 K (Hartree): -339.51177
Heat capacity at 298.15 K (cal/mol K): 19.707
Atomization energy at 0 K (kcal/mol): -1168.686566798
Atomization energy at 298.15 K (kcal/mol): -1175.16747975
Atomization enthalpy at 298.15 K (kcal/mol): -1181.093047237
Atomization free energy at 298.15 K (kcal/mol): -1095.296879212