Molecule SMILES: CC(C)(C)CC(=O)OC
Rotational constants A, B, C (GHz): 3.29758, 0.86935, 0.82005
Dipole moment mu (Debye): 1.5467
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1562.3859
Zero-point vibrational energy (Hartree): 0.202087
Internal energy at 0 K (Hartree): -425.476612
Internal energy at 298.15 K (Hartree): -425.465367
Enthalpy at 298.15 K (Hartree): -425.464423
Free energy at 298.15 K (Hartree): -425.513834
Heat capacity at 298.15 K (cal/mol K): 40.523
Atomization energy at 0 K (kcal/mol): -2143.713816052
Atomization energy at 298.15 K (kcal/mol): -2157.0985830221
Atomization enthalpy at 298.15 K (kcal/mol): -2170.13947506
Atomization free energy at 298.15 K (kcal/mol): -1990.818110657