Molecule SMILES: CCc1c(onn1)C=O
Rotational constants A, B, C (GHz): 2.48598, 1.34115, 0.92192
Dipole moment mu (Debye): 4.261
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): -0.0964
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1226.3838
Zero-point vibrational energy (Hartree): 0.11112
Internal energy at 0 K (Hartree): -453.935415
Internal energy at 298.15 K (Hartree): -453.927032
Enthalpy at 298.15 K (Hartree): -453.926088
Free energy at 298.15 K (Hartree): -453.969455
Heat capacity at 298.15 K (cal/mol K): 29.211
Atomization energy at 0 K (kcal/mol): -1507.927344833
Atomization energy at 298.15 K (kcal/mol): -1515.998365591
Atomization enthalpy at 298.15 K (kcal/mol): -1524.295289589
Atomization free energy at 298.15 K (kcal/mol): -1405.90253905