Molecule SMILES: CCC(OC=O)C(C)C
Rotational constants A, B, C (GHz): 1.82643, 1.22719, 0.7814
Dipole moment mu (Debye): 4.0628
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1525.2297
Zero-point vibrational energy (Hartree): 0.202527
Internal energy at 0 K (Hartree): -425.466474
Internal energy at 298.15 K (Hartree): -425.455273
Enthalpy at 298.15 K (Hartree): -425.454329
Free energy at 298.15 K (Hartree): -425.503628
Heat capacity at 298.15 K (cal/mol K): 39.662
Atomization energy at 0 K (kcal/mol): -2137.3521298101
Atomization energy at 298.15 K (kcal/mol): -2150.764507176
Atomization enthalpy at 298.15 K (kcal/mol): -2163.805399214
Atomization free energy at 298.15 K (kcal/mol): -1984.413753803