Molecule SMILES: CCCC(C)C(=O)OC
Rotational constants A, B, C (GHz): 2.606, 0.82655, 0.68584
Dipole moment mu (Debye): 1.7277
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1756.3775
Zero-point vibrational energy (Hartree): 0.203092
Internal energy at 0 K (Hartree): -425.474896
Internal energy at 298.15 K (Hartree): -425.463412
Enthalpy at 298.15 K (Hartree): -425.462468
Free energy at 298.15 K (Hartree): -425.513087
Heat capacity at 298.15 K (cal/mol K): 39.549
Atomization energy at 0 K (kcal/mol): -2142.6370106081
Atomization energy at 298.15 K (kcal/mol): -2155.8718029271
Atomization enthalpy at 298.15 K (kcal/mol): -2168.9126949651
Atomization free energy at 298.15 K (kcal/mol): -1990.3493614341