Molecule SMILES: CC1CC2(C1)C1CC2O1
Rotational constants A, B, C (GHz): 4.36485, 1.083, 0.99274
Dipole moment mu (Debye): 1.9464
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1274.2077
Zero-point vibrational energy (Hartree): 0.182485
Internal energy at 0 K (Hartree): -387.011045
Internal energy at 298.15 K (Hartree): -387.002995
Enthalpy at 298.15 K (Hartree): -387.002051
Free energy at 298.15 K (Hartree): -387.043584
Heat capacity at 298.15 K (cal/mol K): 32.284
Atomization energy at 0 K (kcal/mol): -1988.5848061261
Atomization energy at 298.15 K (kcal/mol): -2002.1979863721
Atomization enthalpy at 298.15 K (kcal/mol): -2014.0528864
Atomization free energy at 298.15 K (kcal/mol): -1846.3774615281