Molecule SMILES: CCC(CC=O)OC
Rotational constants A, B, C (GHz): 3.13004, 1.19074, 0.94586
Dipole moment mu (Debye): 2.2555
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1269.8009
Zero-point vibrational energy (Hartree): 0.173585
Internal energy at 0 K (Hartree): -386.14301
Internal energy at 298.15 K (Hartree): -386.132836
Enthalpy at 298.15 K (Hartree): -386.131892
Free energy at 298.15 K (Hartree): -386.179403
Heat capacity at 298.15 K (cal/mol K): 34.5
Atomization energy at 0 K (kcal/mol): -1838.5662294961
Atomization energy at 298.15 K (kcal/mol): -1849.9567728641
Atomization enthalpy at 298.15 K (kcal/mol): -1861.219304396
Atomization free energy at 298.15 K (kcal/mol): -1707.648399317