Molecule SMILES: c1n[nH]c2n1nc(n2)O
Rotational constants A, B, C (GHz): 5.68914, 1.37, 1.10412
Dipole moment mu (Debye): 2.4663
Isotropic polarizability alpha (Bohr^3): 61.39
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 973.7826
Zero-point vibrational energy (Hartree): 0.081815
Internal energy at 0 K (Hartree): -464.999443
Internal energy at 298.15 K (Hartree): -464.993256
Enthalpy at 298.15 K (Hartree): -464.992312
Free energy at 298.15 K (Hartree): -465.029902
Heat capacity at 298.15 K (cal/mol K): 23.917
Atomization energy at 0 K (kcal/mol): -1238.968829816
Atomization energy at 298.15 K (kcal/mol): -1245.750947088
Atomization enthalpy at 298.15 K (kcal/mol): -1252.268883071
Atomization free energy at 298.15 K (kcal/mol): -1154.085059877