Molecule SMILES: COCc1nc([nH]n1)N
Rotational constants A, B, C (GHz): 3.58701, 1.04157, 0.85554
Dipole moment mu (Debye): 4.2351
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1335.8009
Zero-point vibrational energy (Hartree): 0.1375
Internal energy at 0 K (Hartree): -451.338642
Internal energy at 298.15 K (Hartree): -451.32969
Enthalpy at 298.15 K (Hartree): -451.328746
Free energy at 298.15 K (Hartree): -451.373068
Heat capacity at 298.15 K (cal/mol K): 31.958
Atomization energy at 0 K (kcal/mol): -1599.738186623
Atomization energy at 298.15 K (kcal/mol): -1609.2286327391
Atomization enthalpy at 298.15 K (kcal/mol): -1618.7115487471
Atomization free energy at 298.15 K (kcal/mol): -1484.2244473761