Molecule SMILES: CCC(=O)CC1CC1
Rotational constants A, B, C (GHz): 5.91709, 0.91926, 0.8711
Dipole moment mu (Debye): 2.3649
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1400.6761
Zero-point vibrational energy (Hartree): 0.175077
Internal energy at 0 K (Hartree): -349.018612
Internal energy at 298.15 K (Hartree): -349.009269
Enthalpy at 298.15 K (Hartree): -349.008325
Free energy at 298.15 K (Hartree): -349.05402
Heat capacity at 298.15 K (cal/mol K): 33.036
Atomization energy at 0 K (kcal/mol): -1897.1812176771
Atomization energy at 298.15 K (kcal/mol): -1909.0938485331
Atomization enthalpy at 298.15 K (kcal/mol): -1920.356380065
Atomization free energy at 298.15 K (kcal/mol): -1765.901314805