Molecule SMILES: CC1(CCCC(=O)C1)C
Rotational constants A, B, C (GHz): 2.34317, 1.39266, 1.12763
Dipole moment mu (Debye): 2.9764
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1218.8849
Zero-point vibrational energy (Hartree): 0.205852
Internal energy at 0 K (Hartree): -388.342983
Internal energy at 298.15 K (Hartree): -388.333689
Enthalpy at 298.15 K (Hartree): -388.332745
Free energy at 298.15 K (Hartree): -388.37648
Heat capacity at 298.15 K (cal/mol K): 36.56
Atomization energy at 0 K (kcal/mol): -2196.5362686541
Atomization energy at 298.15 K (kcal/mol): -2211.1459331921
Atomization enthalpy at 298.15 K (kcal/mol): -2224.18682523
Atomization free energy at 298.15 K (kcal/mol): -2041.5591159061