Molecule SMILES: COC=Nc1[nH]ccn1
Rotational constants A, B, C (GHz): 6.86479, 0.76672, 0.69274
Dipole moment mu (Debye): 1.0172
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 1575.55
Zero-point vibrational energy (Hartree): 0.125329
Internal energy at 0 K (Hartree): -434.104462
Internal energy at 298.15 K (Hartree): -434.095876
Enthalpy at 298.15 K (Hartree): -434.094932
Free energy at 298.15 K (Hartree): -434.139223
Heat capacity at 298.15 K (cal/mol K): 29.817
Atomization energy at 0 K (kcal/mol): -1601.734920261
Atomization energy at 298.15 K (kcal/mol): -1610.567109436
Atomization enthalpy at 298.15 K (kcal/mol): -1619.457029439
Atomization free energy at 298.15 K (kcal/mol): -1493.4249843341