Molecule SMILES: CCC(C)(C)OC(=O)C
Rotational constants A, B, C (GHz): 2.28997, 1.17463, 0.97402
Dipole moment mu (Debye): 1.878
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1379.119
Zero-point vibrational energy (Hartree): 0.201599
Internal energy at 0 K (Hartree): -425.484458
Internal energy at 298.15 K (Hartree): -425.473086
Enthalpy at 298.15 K (Hartree): -425.472142
Free energy at 298.15 K (Hartree): -425.5211
Heat capacity at 298.15 K (cal/mol K): 40.959
Atomization energy at 0 K (kcal/mol): -2148.6372516661
Atomization energy at 298.15 K (kcal/mol): -2161.9423249931
Atomization enthalpy at 298.15 K (kcal/mol): -2174.9832170311
Atomization free energy at 298.15 K (kcal/mol): -1995.377591051