Molecule SMILES: COCc1nccnn1
Rotational constants A, B, C (GHz): 3.76075, 1.14841, 0.99235
Dipole moment mu (Debye): 1.7616
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0763
HOMO-LUMO gap (Hartree): 0.1643
Electronic spatial extent r2 (Bohr^2): 1198.4957
Zero-point vibrational energy (Hartree): 0.124864
Internal energy at 0 K (Hartree): -434.056205
Internal energy at 298.15 K (Hartree): -434.048013
Enthalpy at 298.15 K (Hartree): -434.047069
Free energy at 298.15 K (Hartree): -434.090571
Heat capacity at 298.15 K (cal/mol K): 28.59
Atomization energy at 0 K (kcal/mol): -1571.453218448
Atomization energy at 298.15 K (kcal/mol): -1580.532646169
Atomization enthalpy at 298.15 K (kcal/mol): -1589.422566172
Atomization free energy at 298.15 K (kcal/mol): -1462.895416466