Molecule SMILES: CCCC(C)OC(C)=O
Rotational constants A, B, C (GHz): 2.38488, 0.87625, 0.72064
Dipole moment mu (Debye): 1.8655
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1704.7269
Zero-point vibrational energy (Hartree): 0.202467
Internal energy at 0 K (Hartree): -425.485463
Internal energy at 298.15 K (Hartree): -425.474047
Enthalpy at 298.15 K (Hartree): -425.473103
Free energy at 298.15 K (Hartree): -425.523339
Heat capacity at 298.15 K (cal/mol K): 39.767
Atomization energy at 0 K (kcal/mol): -2149.2678982111
Atomization energy at 298.15 K (kcal/mol): -2162.5453611421
Atomization enthalpy at 298.15 K (kcal/mol): -2175.58625318
Atomization free energy at 298.15 K (kcal/mol): -1996.7825837021