Molecule SMILES: C1OC1C12CC(C1)CC2
Rotational constants A, B, C (GHz): 3.60165, 1.22659, 1.15952
Dipole moment mu (Debye): 1.729
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3477
Electronic spatial extent r2 (Bohr^2): 1154.5005
Zero-point vibrational energy (Hartree): 0.18496
Internal energy at 0 K (Hartree): -387.060153
Internal energy at 298.15 K (Hartree): -387.052568
Enthalpy at 298.15 K (Hartree): -387.051624
Free energy at 298.15 K (Hartree): -387.092438
Heat capacity at 298.15 K (cal/mol K): 30.679
Atomization energy at 0 K (kcal/mol): -2019.4005180981
Atomization energy at 298.15 K (kcal/mol): -2033.305490029
Atomization enthalpy at 298.15 K (kcal/mol): -2045.160390057
Atomization free energy at 298.15 K (kcal/mol): -1877.0337862141