Molecule SMILES: COCc1nc(co1)N
Rotational constants A, B, C (GHz): 5.51627, 0.81597, 0.74895
Dipole moment mu (Debye): 0.4665
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1523.2734
Zero-point vibrational energy (Hartree): 0.136022
Internal energy at 0 K (Hartree): -455.158438
Internal energy at 298.15 K (Hartree): -455.149426
Enthalpy at 298.15 K (Hartree): -455.148482
Free energy at 298.15 K (Hartree): -455.193149
Heat capacity at 298.15 K (cal/mol K): 31.933
Atomization energy at 0 K (kcal/mol): -1647.533664626
Atomization energy at 298.15 K (kcal/mol): -1656.987087711
Atomization enthalpy at 298.15 K (kcal/mol): -1666.470003719
Atomization free energy at 298.15 K (kcal/mol): -1532.55895561