Molecule SMILES: CC1OC11C2CC1CC2
Rotational constants A, B, C (GHz): 3.29908, 1.33718, 1.26721
Dipole moment mu (Debye): 1.6906
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0951
HOMO-LUMO gap (Hartree): 0.3456
Electronic spatial extent r2 (Bohr^2): 1119.3092
Zero-point vibrational energy (Hartree): 0.18398
Internal energy at 0 K (Hartree): -387.069762
Internal energy at 298.15 K (Hartree): -387.061852
Enthalpy at 298.15 K (Hartree): -387.060908
Free energy at 298.15 K (Hartree): -387.101859
Heat capacity at 298.15 K (cal/mol K): 31.826
Atomization energy at 0 K (kcal/mol): -2025.4302520791
Atomization energy at 298.15 K (kcal/mol): -2039.131283585
Atomization enthalpy at 298.15 K (kcal/mol): -2050.986183613
Atomization free energy at 298.15 K (kcal/mol): -1882.945548503