Molecule SMILES: COCc1cncnn1
Rotational constants A, B, C (GHz): 5.11117, 0.9481, 0.80788
Dipole moment mu (Debye): 3.0693
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0701
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 1373.1315
Zero-point vibrational energy (Hartree): 0.124715
Internal energy at 0 K (Hartree): -434.059192
Internal energy at 298.15 K (Hartree): -434.050926
Enthalpy at 298.15 K (Hartree): -434.049982
Free energy at 298.15 K (Hartree): -434.093574
Heat capacity at 298.15 K (cal/mol K): 28.646
Atomization energy at 0 K (kcal/mol): -1573.327587831
Atomization energy at 298.15 K (kcal/mol): -1582.3605798861
Atomization enthalpy at 298.15 K (kcal/mol): -1591.250499889
Atomization free energy at 298.15 K (kcal/mol): -1464.7798259931