Molecule SMILES: CC12COC3CC(O1)C23
Rotational constants A, B, C (GHz): 2.76085, 1.96517, 1.46927
Dipole moment mu (Debye): 1.9475
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 945.6292
Zero-point vibrational energy (Hartree): 0.16027
Internal energy at 0 K (Hartree): -423.005527
Internal energy at 298.15 K (Hartree): -422.998187
Enthalpy at 298.15 K (Hartree): -422.997243
Free energy at 298.15 K (Hartree): -423.037117
Heat capacity at 298.15 K (cal/mol K): 29.495
Atomization energy at 0 K (kcal/mol): -1848.788978615
Atomization energy at 298.15 K (kcal/mol): -1861.069957254
Atomization enthalpy at 298.15 K (kcal/mol): -1871.738865272
Atomization free energy at 298.15 K (kcal/mol): -1719.1010660761