Molecule SMILES: CC12COC3C(O1)C23O
Rotational constants A, B, C (GHz): 2.16823, 2.08156, 1.61854
Dipole moment mu (Debye): 2.2183
Isotropic polarizability alpha (Bohr^3): 66.72
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 916.3416
Zero-point vibrational energy (Hartree): 0.134824
Internal energy at 0 K (Hartree): -458.908755
Internal energy at 298.15 K (Hartree): -458.900983
Enthalpy at 298.15 K (Hartree): -458.900039
Free energy at 298.15 K (Hartree): -458.940489
Heat capacity at 298.15 K (cal/mol K): 30.572
Atomization energy at 0 K (kcal/mol): -1651.7304448181
Atomization energy at 298.15 K (kcal/mol): -1661.9626065721
Atomization enthalpy at 298.15 K (kcal/mol): -1671.44552258
Atomization free energy at 298.15 K (kcal/mol): -1535.247831675