Molecule SMILES: CC1CC(=O)CC2OC12
Rotational constants A, B, C (GHz): 2.42109, 1.591, 1.07166
Dipole moment mu (Debye): 2.2351
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1139.3272
Zero-point vibrational energy (Hartree): 0.159471
Internal energy at 0 K (Hartree): -423.048702
Internal energy at 298.15 K (Hartree): -423.040476
Enthalpy at 298.15 K (Hartree): -423.039531
Free energy at 298.15 K (Hartree): -423.081749
Heat capacity at 298.15 K (cal/mol K): 31.523
Atomization energy at 0 K (kcal/mol): -1875.8816796901
Atomization energy at 298.15 K (kcal/mol): -1887.606685355
Atomization enthalpy at 298.15 K (kcal/mol): -1898.2749658641
Atomization free energy at 298.15 K (kcal/mol): -1747.108047764