Molecule SMILES: COCc1cncnc1
Rotational constants A, B, C (GHz): 5.05452, 0.92154, 0.78868
Dipole moment mu (Debye): 3.5786
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1415.8532
Zero-point vibrational energy (Hartree): 0.137482
Internal energy at 0 K (Hartree): -418.043686
Internal energy at 298.15 K (Hartree): -418.035383
Enthalpy at 298.15 K (Hartree): -418.034439
Free energy at 298.15 K (Hartree): -418.078382
Heat capacity at 298.15 K (cal/mol K): 29.116
Atomization energy at 0 K (kcal/mol): -1712.201604621
Atomization energy at 298.15 K (kcal/mol): -1722.1005590961
Atomization enthalpy at 298.15 K (kcal/mol): -1731.583475104
Atomization free energy at 298.15 K (kcal/mol): -1597.473506642