Molecule SMILES: CC1OC(C)C1OC=O
Rotational constants A, B, C (GHz): 2.41556, 1.18384, 0.91226
Dipole moment mu (Debye): 2.9409
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1315.44
Zero-point vibrational energy (Hartree): 0.156646
Internal energy at 0 K (Hartree): -460.174756
Internal energy at 298.15 K (Hartree): -460.165101
Enthalpy at 298.15 K (Hartree): -460.164157
Free energy at 298.15 K (Hartree): -460.210427
Heat capacity at 298.15 K (cal/mol K): 33.941
Atomization energy at 0 K (kcal/mol): -1818.3058464131
Atomization energy at 298.15 K (kcal/mol): -1829.1335142081
Atomization enthalpy at 298.15 K (kcal/mol): -1839.802422226
Atomization free energy at 298.15 K (kcal/mol): -1690.9227744311