Molecule SMILES: COCc1nc(no1)N
Rotational constants A, B, C (GHz): 4.59433, 0.93787, 0.8932
Dipole moment mu (Debye): 2.7505
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1323.243
Zero-point vibrational energy (Hartree): 0.12444
Internal energy at 0 K (Hartree): -471.194654
Internal energy at 298.15 K (Hartree): -471.185927
Enthalpy at 298.15 K (Hartree): -471.184982
Free energy at 298.15 K (Hartree): -471.229303
Heat capacity at 298.15 K (cal/mol K): 30.827
Atomization energy at 0 K (kcal/mol): -1521.655359226
Atomization energy at 298.15 K (kcal/mol): -1530.398442123
Atomization enthalpy at 298.15 K (kcal/mol): -1539.2877346171
Atomization free energy at 298.15 K (kcal/mol): -1413.019118619