Molecule SMILES: CC1CCC(C)OC1
Rotational constants A, B, C (GHz): 3.36074, 1.58469, 1.36353
Dipole moment mu (Debye): 1.1788
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1040.1699
Zero-point vibrational energy (Hartree): 0.201467
Internal energy at 0 K (Hartree): -350.229903
Internal energy at 298.15 K (Hartree): -350.221544
Enthalpy at 298.15 K (Hartree): -350.2206
Free energy at 298.15 K (Hartree): -350.262108
Heat capacity at 298.15 K (cal/mol K): 32.665
Atomization energy at 0 K (kcal/mol): -2029.425601882
Atomization energy at 298.15 K (kcal/mol): -2043.7328070821
Atomization enthalpy at 298.15 K (kcal/mol): -2056.181330624
Atomization free energy at 298.15 K (kcal/mol): -1882.7648259111