Molecule SMILES: CCc1cc[nH]c1C=O
Rotational constants A, B, C (GHz): 2.24097, 1.40615, 0.92315
Dipole moment mu (Debye): 2.7648
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1270.6498
Zero-point vibrational energy (Hartree): 0.148661
Internal energy at 0 K (Hartree): -402.015553
Internal energy at 298.15 K (Hartree): -402.006897
Enthalpy at 298.15 K (Hartree): -402.005953
Free energy at 298.15 K (Hartree): -402.049698
Heat capacity at 298.15 K (cal/mol K): 31.724
Atomization energy at 0 K (kcal/mol): -1843.152065268
Atomization energy at 298.15 K (kcal/mol): -1853.718689319
Atomization enthalpy at 298.15 K (kcal/mol): -1863.794601332
Atomization free energy at 298.15 K (kcal/mol): -1721.700835863