Molecule SMILES: COCc1c[nH]nc1O
Rotational constants A, B, C (GHz): 3.41112, 1.01181, 0.78806
Dipole moment mu (Debye): 1.1249
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1406.6394
Zero-point vibrational energy (Hartree): 0.136273
Internal energy at 0 K (Hartree): -455.151385
Internal energy at 298.15 K (Hartree): -455.142317
Enthalpy at 298.15 K (Hartree): -455.141373
Free energy at 298.15 K (Hartree): -455.187091
Heat capacity at 298.15 K (cal/mol K): 31.985
Atomization energy at 0 K (kcal/mol): -1643.1078436491
Atomization energy at 298.15 K (kcal/mol): -1652.52612623
Atomization enthalpy at 298.15 K (kcal/mol): -1662.009042238
Atomization free energy at 298.15 K (kcal/mol): -1528.7575060881