Molecule SMILES: CC12COC3CC1(O)C23
Rotational constants A, B, C (GHz): 2.53454, 1.9244, 1.34082
Dipole moment mu (Debye): 1.7756
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 989.3673
Zero-point vibrational energy (Hartree): 0.159554
Internal energy at 0 K (Hartree): -422.998438
Internal energy at 298.15 K (Hartree): -422.990578
Enthalpy at 298.15 K (Hartree): -422.989634
Free energy at 298.15 K (Hartree): -423.030151
Heat capacity at 298.15 K (cal/mol K): 31.672
Atomization energy at 0 K (kcal/mol): -1844.3405673141
Atomization energy at 298.15 K (kcal/mol): -1856.2952412731
Atomization enthalpy at 298.15 K (kcal/mol): -1866.964149291
Atomization free energy at 298.15 K (kcal/mol): -1714.729838382