Molecule SMILES: CCC(C)(C)C(=O)OC
Rotational constants A, B, C (GHz): 2.96856, 1.01263, 0.91714
Dipole moment mu (Debye): 1.627
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1434.4798
Zero-point vibrational energy (Hartree): 0.202467
Internal energy at 0 K (Hartree): -425.473462
Internal energy at 298.15 K (Hartree): -425.462054
Enthalpy at 298.15 K (Hartree): -425.46111
Free energy at 298.15 K (Hartree): -425.510328
Heat capacity at 298.15 K (cal/mol K): 40.603
Atomization energy at 0 K (kcal/mol): -2141.7371627021
Atomization energy at 298.15 K (kcal/mol): -2155.0196457051
Atomization enthalpy at 298.15 K (kcal/mol): -2168.0605377431
Atomization free energy at 298.15 K (kcal/mol): -1988.6180641031