Molecule SMILES: CCc1ccoc(=O)n1
Rotational constants A, B, C (GHz): 2.94086, 1.32964, 0.92601
Dipole moment mu (Debye): 5.6224
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1220.8933
Zero-point vibrational energy (Hartree): 0.124109
Internal energy at 0 K (Hartree): -437.950447
Internal energy at 298.15 K (Hartree): -437.942282
Enthalpy at 298.15 K (Hartree): -437.941338
Free energy at 298.15 K (Hartree): -437.983972
Heat capacity at 298.15 K (cal/mol K): 29.691
Atomization energy at 0 K (kcal/mol): -1665.964231465
Atomization energy at 298.15 K (kcal/mol): -1675.061229438
Atomization enthalpy at 298.15 K (kcal/mol): -1683.951149441
Atomization free energy at 298.15 K (kcal/mol): -1557.23888458