Molecule SMILES: OC1(CC2OC12)C1CC1
Rotational constants A, B, C (GHz): 3.76704, 1.18082, 1.14731
Dipole moment mu (Debye): 1.845
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1144.1351
Zero-point vibrational energy (Hartree): 0.158727
Internal energy at 0 K (Hartree): -422.970057
Internal energy at 298.15 K (Hartree): -422.962007
Enthalpy at 298.15 K (Hartree): -422.961063
Free energy at 298.15 K (Hartree): -423.002619
Heat capacity at 298.15 K (cal/mol K): 31.971
Atomization energy at 0 K (kcal/mol): -1826.5312343851
Atomization energy at 298.15 K (kcal/mol): -1838.3666816341
Atomization enthalpy at 298.15 K (kcal/mol): -1849.0355896521
Atomization free energy at 298.15 K (kcal/mol): -1697.453260594