Molecule SMILES: CC1CC(O)C11CO1
Rotational constants A, B, C (GHz): 2.62981, 2.05933, 1.38447
Dipole moment mu (Debye): 2.665
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 941.9372
Zero-point vibrational energy (Hartree): 0.152592
Internal energy at 0 K (Hartree): -384.907342
Internal energy at 298.15 K (Hartree): -384.899223
Enthalpy at 298.15 K (Hartree): -384.898279
Free energy at 298.15 K (Hartree): -384.939566
Heat capacity at 298.15 K (cal/mol K): 30.747
Atomization energy at 0 K (kcal/mol): -1691.0250583981
Atomization energy at 298.15 K (kcal/mol): -1701.9280272731
Atomization enthalpy at 298.15 K (kcal/mol): -1712.004566795
Atomization free energy at 298.15 K (kcal/mol): -1570.8621049701