Molecule SMILES: COC12CC3CC1C2O3
Rotational constants A, B, C (GHz): 3.50601, 1.40636, 1.36709
Dipole moment mu (Debye): 0.7758
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0918
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1029.4333
Zero-point vibrational energy (Hartree): 0.160941
Internal energy at 0 K (Hartree): -423.007805
Internal energy at 298.15 K (Hartree): -423.000457
Enthalpy at 298.15 K (Hartree): -422.999513
Free energy at 298.15 K (Hartree): -423.039583
Heat capacity at 298.15 K (cal/mol K): 29.47
Atomization energy at 0 K (kcal/mol): -1850.2184441171
Atomization energy at 298.15 K (kcal/mol): -1862.4944026841
Atomization enthalpy at 298.15 K (kcal/mol): -1873.163310702
Atomization free energy at 298.15 K (kcal/mol): -1720.6485032701