Molecule SMILES: CC(O)C(C)C1(O)CC1
Rotational constants A, B, C (GHz): 2.15908, 1.32951, 1.16075
Dipole moment mu (Debye): 2.2453
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1238.4248
Zero-point vibrational energy (Hartree): 0.203593
Internal energy at 0 K (Hartree): -425.416863
Internal energy at 298.15 K (Hartree): -425.406559
Enthalpy at 298.15 K (Hartree): -425.405615
Free energy at 298.15 K (Hartree): -425.451367
Heat capacity at 298.15 K (cal/mol K): 39.92
Atomization energy at 0 K (kcal/mol): -2106.220780811
Atomization energy at 298.15 K (kcal/mol): -2120.1960337501
Atomization enthalpy at 298.15 K (kcal/mol): -2133.236925788
Atomization free energy at 298.15 K (kcal/mol): -1951.6195059541