Molecule SMILES: CC(=O)C1COC2CC12
Rotational constants A, B, C (GHz): 3.18436, 1.23253, 1.14624
Dipole moment mu (Debye): 2.9688
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1152.4066
Zero-point vibrational energy (Hartree): 0.159052
Internal energy at 0 K (Hartree): -423.032376
Internal energy at 298.15 K (Hartree): -423.023888
Enthalpy at 298.15 K (Hartree): -423.022943
Free energy at 298.15 K (Hartree): -423.066139
Heat capacity at 298.15 K (cal/mol K): 31.737
Atomization energy at 0 K (kcal/mol): -1865.6369677561
Atomization energy at 298.15 K (kcal/mol): -1877.1975660631
Atomization enthalpy at 298.15 K (kcal/mol): -1887.865846572
Atomization free energy at 298.15 K (kcal/mol): -1737.3126322741