Molecule SMILES: CCCC(C)(O)CC=O
Rotational constants A, B, C (GHz): 3.79195, 0.70632, 0.69364
Dipole moment mu (Debye): 3.2345
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1748.2101
Zero-point vibrational energy (Hartree): 0.201417
Internal energy at 0 K (Hartree): -425.445866
Internal energy at 298.15 K (Hartree): -425.434499
Enthalpy at 298.15 K (Hartree): -425.433555
Free energy at 298.15 K (Hartree): -425.482819
Heat capacity at 298.15 K (cal/mol K): 40.825
Atomization energy at 0 K (kcal/mol): -2124.4204243381
Atomization energy at 298.15 K (kcal/mol): -2137.7286352101
Atomization enthalpy at 298.15 K (kcal/mol): -2150.7695272481
Atomization free energy at 298.15 K (kcal/mol): -1971.3559190221