Molecule SMILES: COC12CC3CC1OC23
Rotational constants A, B, C (GHz): 3.04896, 1.5733, 1.40112
Dipole moment mu (Debye): 2.4251
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1005.8796
Zero-point vibrational energy (Hartree): 0.16026
Internal energy at 0 K (Hartree): -422.97027
Internal energy at 298.15 K (Hartree): -422.962856
Enthalpy at 298.15 K (Hartree): -422.961912
Free energy at 298.15 K (Hartree): -423.002164
Heat capacity at 298.15 K (cal/mol K): 29.552
Atomization energy at 0 K (kcal/mol): -1826.6648938021
Atomization energy at 298.15 K (kcal/mol): -1838.8994367751
Atomization enthalpy at 298.15 K (kcal/mol): -1849.568344793
Atomization free energy at 298.15 K (kcal/mol): -1697.1677439991