Molecule SMILES: CCC1(C)OC1(C)C=O
Rotational constants A, B, C (GHz): 2.65754, 1.22771, 0.97772
Dipole moment mu (Debye): 3.4484
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1297.3761
Zero-point vibrational energy (Hartree): 0.177991
Internal energy at 0 K (Hartree): -424.229277
Internal energy at 298.15 K (Hartree): -424.218602
Enthalpy at 298.15 K (Hartree): -424.217658
Free energy at 298.15 K (Hartree): -424.264978
Heat capacity at 298.15 K (cal/mol K): 38.344
Atomization energy at 0 K (kcal/mol): -1988.8514974511
Atomization energy at 298.15 K (kcal/mol): -2000.816839063
Atomization enthalpy at 298.15 K (kcal/mol): -2012.671739091
Atomization free energy at 298.15 K (kcal/mol): -1848.372312639