Molecule SMILES: CC1OC1C1C2CCC12
Rotational constants A, B, C (GHz): 3.7033, 1.00447, 0.946
Dipole moment mu (Debye): 1.9421
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 1351.8863
Zero-point vibrational energy (Hartree): 0.182584
Internal energy at 0 K (Hartree): -387.039275
Internal energy at 298.15 K (Hartree): -387.030629
Enthalpy at 298.15 K (Hartree): -387.029685
Free energy at 298.15 K (Hartree): -387.073627
Heat capacity at 298.15 K (cal/mol K): 32.961
Atomization energy at 0 K (kcal/mol): -2006.299385196
Atomization energy at 298.15 K (kcal/mol): -2019.538570078
Atomization enthalpy at 298.15 K (kcal/mol): -2031.393470106
Atomization free energy at 298.15 K (kcal/mol): -1865.229714415