Molecule SMILES: CC1OCC2CCC12
Rotational constants A, B, C (GHz): 3.22748, 2.10392, 1.55147
Dipole moment mu (Debye): 1.3647
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 898.257
Zero-point vibrational energy (Hartree): 0.178954
Internal energy at 0 K (Hartree): -349.007216
Internal energy at 298.15 K (Hartree): -348.999788
Enthalpy at 298.15 K (Hartree): -348.998844
Free energy at 298.15 K (Hartree): -349.039025
Heat capacity at 298.15 K (cal/mol K): 28.874
Atomization energy at 0 K (kcal/mol): -1890.0301251131
Atomization energy at 298.15 K (kcal/mol): -1903.144435704
Atomization enthalpy at 298.15 K (kcal/mol): -1914.406967236
Atomization free energy at 298.15 K (kcal/mol): -1756.49181735