Molecule SMILES: CC(C)CC(C)(O)C=O
Rotational constants A, B, C (GHz): 2.38895, 1.03067, 0.87093
Dipole moment mu (Debye): 2.9628
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1463.8825
Zero-point vibrational energy (Hartree): 0.201076
Internal energy at 0 K (Hartree): -425.444062
Internal energy at 298.15 K (Hartree): -425.432614
Enthalpy at 298.15 K (Hartree): -425.43167
Free energy at 298.15 K (Hartree): -425.480532
Heat capacity at 298.15 K (cal/mol K): 41.539
Atomization energy at 0 K (kcal/mol): -2123.288398102
Atomization energy at 298.15 K (kcal/mol): -2136.5457807451
Atomization enthalpy at 298.15 K (kcal/mol): -2149.586672783
Atomization free energy at 298.15 K (kcal/mol): -1969.9208059391