Molecule SMILES: CC1C(C)C11OCC1O
Rotational constants A, B, C (GHz): 2.43005, 1.27159, 1.16623
Dipole moment mu (Debye): 2.2279
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1218.3786
Zero-point vibrational energy (Hartree): 0.180179
Internal energy at 0 K (Hartree): -424.190872
Internal energy at 298.15 K (Hartree): -424.180807
Enthalpy at 298.15 K (Hartree): -424.179863
Free energy at 298.15 K (Hartree): -424.225885
Heat capacity at 298.15 K (cal/mol K): 36.52
Atomization energy at 0 K (kcal/mol): -1964.7520143061
Atomization energy at 298.15 K (kcal/mol): -1977.1001364081
Atomization enthalpy at 298.15 K (kcal/mol): -1988.9550364361
Atomization free energy at 298.15 K (kcal/mol): -1823.8411033021