Molecule SMILES: COCc1cnc[nH]1
Rotational constants A, B, C (GHz): 7.20014, 1.11474, 0.9797
Dipole moment mu (Debye): 4.6697
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1162.7383
Zero-point vibrational energy (Hartree): 0.131659
Internal energy at 0 K (Hartree): -379.94127
Internal energy at 298.15 K (Hartree): -379.93338
Enthalpy at 298.15 K (Hartree): -379.932436
Free energy at 298.15 K (Hartree): -379.975351
Heat capacity at 298.15 K (cal/mol K): 27.314
Atomization energy at 0 K (kcal/mol): -1551.782693825
Atomization energy at 298.15 K (kcal/mol): -1561.051629264
Atomization enthalpy at 298.15 K (kcal/mol): -1569.942176776
Atomization free energy at 298.15 K (kcal/mol): -1445.795796216