Molecule SMILES: CC(C)CC(C)OC=O
Rotational constants A, B, C (GHz): 2.11871, 0.91671, 0.7558
Dipole moment mu (Debye): 3.9684
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1643.3301
Zero-point vibrational energy (Hartree): 0.202268
Internal energy at 0 K (Hartree): -425.467665
Internal energy at 298.15 K (Hartree): -425.456421
Enthalpy at 298.15 K (Hartree): -425.455477
Free energy at 298.15 K (Hartree): -425.505392
Heat capacity at 298.15 K (cal/mol K): 39.674
Atomization energy at 0 K (kcal/mol): -2138.0994930291
Atomization energy at 298.15 K (kcal/mol): -2151.4848875081
Atomization enthalpy at 298.15 K (kcal/mol): -2164.525779546
Atomization free energy at 298.15 K (kcal/mol): -1985.520679679