Molecule SMILES: CCCC(=O)C1CC1
Rotational constants A, B, C (GHz): 6.13835, 0.9026, 0.85135
Dipole moment mu (Debye): 2.4737
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1426.8312
Zero-point vibrational energy (Hartree): 0.175723
Internal energy at 0 K (Hartree): -349.024292
Internal energy at 298.15 K (Hartree): -349.01512
Enthalpy at 298.15 K (Hartree): -349.014176
Free energy at 298.15 K (Hartree): -349.058984
Heat capacity at 298.15 K (cal/mol K): 32.725
Atomization energy at 0 K (kcal/mol): -1900.745468797
Atomization energy at 298.15 K (kcal/mol): -1912.7654036921
Atomization enthalpy at 298.15 K (kcal/mol): -1924.027935224
Atomization free energy at 298.15 K (kcal/mol): -1769.0162694811