Molecule SMILES: CCc1cc[nH]c(=O)n1
Rotational constants A, B, C (GHz): 2.86233, 1.33578, 0.92099
Dipole moment mu (Debye): 5.504
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1240.4302
Zero-point vibrational energy (Hartree): 0.137517
Internal energy at 0 K (Hartree): -418.086333
Internal energy at 298.15 K (Hartree): -418.078155
Enthalpy at 298.15 K (Hartree): -418.077211
Free energy at 298.15 K (Hartree): -418.119709
Heat capacity at 298.15 K (cal/mol K): 30.325
Atomization energy at 0 K (kcal/mol): -1738.9629809441
Atomization energy at 298.15 K (kcal/mol): -1748.940374044
Atomization enthalpy at 298.15 K (kcal/mol): -1758.423290052
Atomization free energy at 298.15 K (kcal/mol): -1623.406571085