Molecule SMILES: CCC(CC)(CC=O)O
Rotational constants A, B, C (GHz): 1.85625, 1.16388, 0.8624
Dipole moment mu (Debye): 3.3486
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1469.9238
Zero-point vibrational energy (Hartree): 0.201471
Internal energy at 0 K (Hartree): -425.443738
Internal energy at 298.15 K (Hartree): -425.432334
Enthalpy at 298.15 K (Hartree): -425.43139
Free energy at 298.15 K (Hartree): -425.480646
Heat capacity at 298.15 K (cal/mol K): 40.982
Atomization energy at 0 K (kcal/mol): -2123.0850851861
Atomization energy at 298.15 K (kcal/mol): -2136.3700782251
Atomization enthalpy at 298.15 K (kcal/mol): -2149.410970263
Atomization free energy at 298.15 K (kcal/mol): -1969.992341965