Molecule SMILES: CCC(C)(CC=O)OC
Rotational constants A, B, C (GHz): 2.14573, 1.08438, 0.93135
Dipole moment mu (Debye): 3.4243
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1422.0341
Zero-point vibrational energy (Hartree): 0.201237
Internal energy at 0 K (Hartree): -425.433123
Internal energy at 298.15 K (Hartree): -425.421699
Enthalpy at 298.15 K (Hartree): -425.420755
Free energy at 298.15 K (Hartree): -425.470087
Heat capacity at 298.15 K (cal/mol K): 40.541
Atomization energy at 0 K (kcal/mol): -2116.4240771511
Atomization energy at 298.15 K (kcal/mol): -2129.6965200101
Atomization enthalpy at 298.15 K (kcal/mol): -2142.737412048
Atomization free energy at 298.15 K (kcal/mol): -1963.366474434