Molecule SMILES: C1C2OCC3CCC12C3
Rotational constants A, B, C (GHz): 2.36792, 2.1591, 1.51685
Dipole moment mu (Debye): 1.3619
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 957.9014
Zero-point vibrational energy (Hartree): 0.18656
Internal energy at 0 K (Hartree): -387.077167
Internal energy at 298.15 K (Hartree): -387.070286
Enthalpy at 298.15 K (Hartree): -387.069342
Free energy at 298.15 K (Hartree): -387.107919
Heat capacity at 298.15 K (cal/mol K): 29.67
Atomization energy at 0 K (kcal/mol): -2030.076956224
Atomization energy at 298.15 K (kcal/mol): -2044.423694491
Atomization enthalpy at 298.15 K (kcal/mol): -2056.278594519
Atomization free energy at 298.15 K (kcal/mol): -1886.748253043