Molecule SMILES: CC(C)(C=O)C1CO1
Rotational constants A, B, C (GHz): 2.70695, 1.73681, 1.50129
Dipole moment mu (Debye): 2.2149
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 947.7809
Zero-point vibrational energy (Hartree): 0.150399
Internal energy at 0 K (Hartree): -384.929651
Internal energy at 298.15 K (Hartree): -384.92057
Enthalpy at 298.15 K (Hartree): -384.919625
Free energy at 298.15 K (Hartree): -384.963531
Heat capacity at 298.15 K (cal/mol K): 32.3
Atomization energy at 0 K (kcal/mol): -1705.024156679
Atomization energy at 298.15 K (kcal/mol): -1715.323461896
Atomization enthalpy at 298.15 K (kcal/mol): -1725.399373909
Atomization free energy at 298.15 K (kcal/mol): -1585.900358155