Molecule SMILES: COCc1nc(on1)N
Rotational constants A, B, C (GHz): 4.99502, 0.8525, 0.75979
Dipole moment mu (Debye): 2.0566
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1477.2805
Zero-point vibrational energy (Hartree): 0.124247
Internal energy at 0 K (Hartree): -471.197729
Internal energy at 298.15 K (Hartree): -471.188961
Enthalpy at 298.15 K (Hartree): -471.188017
Free energy at 298.15 K (Hartree): -471.232013
Heat capacity at 298.15 K (cal/mol K): 30.967
Atomization energy at 0 K (kcal/mol): -1523.584949401
Atomization energy at 298.15 K (kcal/mol): -1532.302304429
Atomization enthalpy at 298.15 K (kcal/mol): -1541.192224432
Atomization free energy at 298.15 K (kcal/mol): -1414.719668009