Molecule SMILES: COCc1c[nH]nc1
Rotational constants A, B, C (GHz): 7.24043, 1.1017, 0.96817
Dipole moment mu (Debye): 1.9987
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1170.4481
Zero-point vibrational energy (Hartree): 0.131907
Internal energy at 0 K (Hartree): -379.925764
Internal energy at 298.15 K (Hartree): -379.917911
Enthalpy at 298.15 K (Hartree): -379.916967
Free energy at 298.15 K (Hartree): -379.959907
Heat capacity at 298.15 K (cal/mol K): 27.221
Atomization energy at 0 K (kcal/mol): -1542.0525392711
Atomization energy at 298.15 K (kcal/mol): -1551.3446925431
Atomization enthalpy at 298.15 K (kcal/mol): -1560.235240055
Atomization free energy at 298.15 K (kcal/mol): -1436.10454722