Molecule SMILES: CC(=O)CC1CC2OC12
Rotational constants A, B, C (GHz): 4.03793, 0.94046, 0.85157
Dipole moment mu (Debye): 1.4173
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1387.1876
Zero-point vibrational energy (Hartree): 0.156923
Internal energy at 0 K (Hartree): -423.008452
Internal energy at 298.15 K (Hartree): -422.999401
Enthalpy at 298.15 K (Hartree): -422.998457
Free energy at 298.15 K (Hartree): -423.043679
Heat capacity at 298.15 K (cal/mol K): 32.74
Atomization energy at 0 K (kcal/mol): -1850.62444244
Atomization energy at 298.15 K (kcal/mol): -1861.8317531801
Atomization enthalpy at 298.15 K (kcal/mol): -1872.500661198
Atomization free energy at 298.15 K (kcal/mol): -1723.2187801341