Molecule SMILES: c1nc(nnn1)O
Rotational constants A, B, C (GHz): 6.45743, 2.98794, 2.04274
Dipole moment mu (Debye): 3.9988
Isotropic polarizability alpha (Bohr^3): 46.16
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0944
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 552.7752
Zero-point vibrational energy (Hartree): 0.056727
Internal energy at 0 K (Hartree): -371.537915
Internal energy at 298.15 K (Hartree): -371.532929
Enthalpy at 298.15 K (Hartree): -371.531984
Free energy at 298.15 K (Hartree): -371.566733
Heat capacity at 298.15 K (cal/mol K): 17.786
Atomization energy at 0 K (kcal/mol): -905.998749218
Atomization energy at 298.15 K (kcal/mol): -910.868219058
Atomization enthalpy at 298.15 K (kcal/mol): -915.607794535
Atomization free energy at 298.15 K (kcal/mol): -845.333061625