Molecule SMILES: CC(O)C(=O)C1(C)CC1
Rotational constants A, B, C (GHz): 2.68298, 1.18607, 1.00237
Dipole moment mu (Debye): 3.2263
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1287.3878
Zero-point vibrational energy (Hartree): 0.180263
Internal energy at 0 K (Hartree): -424.24065
Internal energy at 298.15 K (Hartree): -424.230676
Enthalpy at 298.15 K (Hartree): -424.229732
Free energy at 298.15 K (Hartree): -424.275583
Heat capacity at 298.15 K (cal/mol K): 37.391
Atomization energy at 0 K (kcal/mol): -1995.9881573081
Atomization energy at 298.15 K (kcal/mol): -2008.393382729
Atomization enthalpy at 298.15 K (kcal/mol): -2020.248282757
Atomization free energy at 298.15 K (kcal/mol): -1855.027045584