Molecule SMILES: CC1OC2CC12C1CO1
Rotational constants A, B, C (GHz): 2.66963, 1.37797, 1.15603
Dipole moment mu (Debye): 2.4391
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1136.3296
Zero-point vibrational energy (Hartree): 0.158041
Internal energy at 0 K (Hartree): -422.959573
Internal energy at 298.15 K (Hartree): -422.951153
Enthalpy at 298.15 K (Hartree): -422.950209
Free energy at 298.15 K (Hartree): -422.992868
Heat capacity at 298.15 K (cal/mol K): 31.928
Atomization energy at 0 K (kcal/mol): -1819.952430029
Atomization energy at 298.15 K (kcal/mol): -1831.555698948
Atomization enthalpy at 298.15 K (kcal/mol): -1842.224606966
Atomization free energy at 298.15 K (kcal/mol): -1691.334420335