Molecule SMILES: CCc1cc([nH]c1)C=O
Rotational constants A, B, C (GHz): 5.02089, 0.84579, 0.76503
Dipole moment mu (Debye): 2.9171
Isotropic polarizability alpha (Bohr^3): 86.25
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 1495.6332
Zero-point vibrational energy (Hartree): 0.148574
Internal energy at 0 K (Hartree): -402.015762
Internal energy at 298.15 K (Hartree): -402.007059
Enthalpy at 298.15 K (Hartree): -402.006115
Free energy at 298.15 K (Hartree): -402.049959
Heat capacity at 298.15 K (cal/mol K): 31.748
Atomization energy at 0 K (kcal/mol): -1843.283214649
Atomization energy at 298.15 K (kcal/mol): -1853.8203457771
Atomization enthalpy at 298.15 K (kcal/mol): -1863.89625779
Atomization free energy at 298.15 K (kcal/mol): -1721.864615712