Molecule SMILES: COCc1ccc[nH]1
Rotational constants A, B, C (GHz): 6.74338, 1.14065, 1.0054
Dipole moment mu (Debye): 1.9351
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1164.9365
Zero-point vibrational energy (Hartree): 0.143297
Internal energy at 0 K (Hartree): -363.886498
Internal energy at 298.15 K (Hartree): -363.878591
Enthalpy at 298.15 K (Hartree): -363.877647
Free energy at 298.15 K (Hartree): -363.919459
Heat capacity at 298.15 K (cal/mol K): 28.522
Atomization energy at 0 K (kcal/mol): -1666.0169422211
Atomization energy at 298.15 K (kcal/mol): -1676.16439026
Atomization enthalpy at 298.15 K (kcal/mol): -1685.647933777
Atomization free energy at 298.15 K (kcal/mol): -1552.949860565