Molecule SMILES: CCC(C)C(C)(O)C=O
Rotational constants A, B, C (GHz): 2.40137, 1.09176, 0.93805
Dipole moment mu (Debye): 2.8301
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1397.0785
Zero-point vibrational energy (Hartree): 0.201282
Internal energy at 0 K (Hartree): -425.443244
Internal energy at 298.15 K (Hartree): -425.431758
Enthalpy at 298.15 K (Hartree): -425.430814
Free energy at 298.15 K (Hartree): -425.479564
Heat capacity at 298.15 K (cal/mol K): 41.642
Atomization energy at 0 K (kcal/mol): -2122.7750957401
Atomization energy at 298.15 K (kcal/mol): -2136.0086330411
Atomization enthalpy at 298.15 K (kcal/mol): -2149.049525079
Atomization free energy at 298.15 K (kcal/mol): -1969.3133772271