Molecule SMILES: CC12C(O)C1OC1CC21
Rotational constants A, B, C (GHz): 2.22243, 1.87248, 1.50478
Dipole moment mu (Debye): 1.6724
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 987.7227
Zero-point vibrational energy (Hartree): 0.159399
Internal energy at 0 K (Hartree): -422.981851
Internal energy at 298.15 K (Hartree): -422.973956
Enthalpy at 298.15 K (Hartree): -422.973011
Free energy at 298.15 K (Hartree): -423.013644
Heat capacity at 298.15 K (cal/mol K): 31.901
Atomization energy at 0 K (kcal/mol): -1833.9320755311
Atomization energy at 298.15 K (kcal/mol): -1845.864786675
Atomization enthalpy at 298.15 K (kcal/mol): -1856.533067184
Atomization free energy at 298.15 K (kcal/mol): -1704.371547319