Molecule SMILES: CCc1c[nH]c(=O)o1
Rotational constants A, B, C (GHz): 4.75968, 1.41827, 1.16395
Dipole moment mu (Debye): 4.6702
Isotropic polarizability alpha (Bohr^3): 63.9
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1014.3182
Zero-point vibrational energy (Hartree): 0.119364
Internal energy at 0 K (Hartree): -399.864771
Internal energy at 298.15 K (Hartree): -399.857186
Enthalpy at 298.15 K (Hartree): -399.856242
Free energy at 298.15 K (Hartree): -399.896973
Heat capacity at 298.15 K (cal/mol K): 27.53
Atomization energy at 0 K (kcal/mol): -1516.0498213291
Atomization energy at 298.15 K (kcal/mol): -1524.6215942691
Atomization enthalpy at 298.15 K (kcal/mol): -1532.919145776
Atomization free energy at 298.15 K (kcal/mol): -1415.621398442