Molecule SMILES: CCc1ccc([nH]1)C=O
Rotational constants A, B, C (GHz): 4.47488, 0.87786, 0.77532
Dipole moment mu (Debye): 4.966
Isotropic polarizability alpha (Bohr^3): 87.4
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 1475.5835
Zero-point vibrational energy (Hartree): 0.148189
Internal energy at 0 K (Hartree): -402.013222
Internal energy at 298.15 K (Hartree): -402.004431
Enthalpy at 298.15 K (Hartree): -402.003487
Free energy at 298.15 K (Hartree): -402.047538
Heat capacity at 298.15 K (cal/mol K): 31.974
Atomization energy at 0 K (kcal/mol): -1841.6893417891
Atomization energy at 298.15 K (kcal/mol): -1852.1712521251
Atomization enthalpy at 298.15 K (kcal/mol): -1862.247164138
Atomization free energy at 298.15 K (kcal/mol): -1720.3454164231