Molecule SMILES: CC(C=O)C1(CO)CC1
Rotational constants A, B, C (GHz): 2.15632, 1.3098, 1.0462
Dipole moment mu (Debye): 3.7572
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1252.9558
Zero-point vibrational energy (Hartree): 0.179733
Internal energy at 0 K (Hartree): -424.214221
Internal energy at 298.15 K (Hartree): -424.203943
Enthalpy at 298.15 K (Hartree): -424.202999
Free energy at 298.15 K (Hartree): -424.25
Heat capacity at 298.15 K (cal/mol K): 37.328
Atomization energy at 0 K (kcal/mol): -1979.4037219471
Atomization energy at 298.15 K (kcal/mol): -1991.618184632
Atomization enthalpy at 298.15 K (kcal/mol): -2003.47308466
Atomization free energy at 298.15 K (kcal/mol): -1838.973482837