Molecule SMILES: COC(CC=O)C(C)C
Rotational constants A, B, C (GHz): 2.46882, 0.95804, 0.80924
Dipole moment mu (Debye): 2.3903
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1533.8108
Zero-point vibrational energy (Hartree): 0.201477
Internal energy at 0 K (Hartree): -425.432108
Internal energy at 298.15 K (Hartree): -425.420699
Enthalpy at 298.15 K (Hartree): -425.419755
Free energy at 298.15 K (Hartree): -425.469352
Heat capacity at 298.15 K (cal/mol K): 39.959
Atomization energy at 0 K (kcal/mol): -2115.7871555161
Atomization energy at 298.15 K (kcal/mol): -2129.0690110101
Atomization enthalpy at 298.15 K (kcal/mol): -2142.109903048
Atomization free energy at 298.15 K (kcal/mol): -1962.905255319