Molecule SMILES: CCC(=O)C1(CC1)O
Rotational constants A, B, C (GHz): 3.847, 1.42905, 1.15549
Dipole moment mu (Debye): 2.2916
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1076.0795
Zero-point vibrational energy (Hartree): 0.151111
Internal energy at 0 K (Hartree): -384.950336
Internal energy at 298.15 K (Hartree): -384.941381
Enthalpy at 298.15 K (Hartree): -384.940436
Free energy at 298.15 K (Hartree): -384.984102
Heat capacity at 298.15 K (cal/mol K): 32.692
Atomization energy at 0 K (kcal/mol): -1718.0041803441
Atomization energy at 298.15 K (kcal/mol): -1728.382551695
Atomization enthalpy at 298.15 K (kcal/mol): -1738.458463708
Atomization free energy at 298.15 K (kcal/mol): -1598.808845794