Molecule SMILES: CCc1coc(=O)o1
Rotational constants A, B, C (GHz): 6.56096, 1.28891, 1.09182
Dipole moment mu (Debye): 5.0847
Isotropic polarizability alpha (Bohr^3): 59.19
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1037.7866
Zero-point vibrational energy (Hartree): 0.107025
Internal energy at 0 K (Hartree): -419.734881
Internal energy at 298.15 K (Hartree): -419.727668
Enthalpy at 298.15 K (Hartree): -419.726724
Free energy at 298.15 K (Hartree): -419.766801
Heat capacity at 298.15 K (cal/mol K): 25.887
Atomization energy at 0 K (kcal/mol): -1446.8136158141
Atomization energy at 298.15 K (kcal/mol): -1454.730269358
Atomization enthalpy at 298.15 K (kcal/mol): -1462.4348248601
Atomization free energy at 298.15 K (kcal/mol): -1352.945799522