Molecule SMILES: CCC(=O)C1(C)CC1C
Rotational constants A, B, C (GHz): 2.40716, 1.17883, 0.9619
Dipole moment mu (Debye): 2.4825
Isotropic polarizability alpha (Bohr^3): 87.15
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1384.3634
Zero-point vibrational energy (Hartree): 0.203177
Internal energy at 0 K (Hartree): -388.315228
Internal energy at 298.15 K (Hartree): -388.304638
Enthalpy at 298.15 K (Hartree): -388.303694
Free energy at 298.15 K (Hartree): -388.350722
Heat capacity at 298.15 K (cal/mol K): 39.269
Atomization energy at 0 K (kcal/mol): -2179.119756359
Atomization energy at 298.15 K (kcal/mol): -2192.916169233
Atomization enthalpy at 298.15 K (kcal/mol): -2205.957061271
Atomization free energy at 298.15 K (kcal/mol): -2025.395739084