Molecule SMILES: CC1C2CC2C11CC1O
Rotational constants A, B, C (GHz): 2.62746, 1.41521, 1.18001
Dipole moment mu (Debye): 1.0817
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1149.085
Zero-point vibrational energy (Hartree): 0.181826
Internal energy at 0 K (Hartree): -387.041518
Internal energy at 298.15 K (Hartree): -387.032727
Enthalpy at 298.15 K (Hartree): -387.031783
Free energy at 298.15 K (Hartree): -387.074472
Heat capacity at 298.15 K (cal/mol K): 34.715
Atomization energy at 0 K (kcal/mol): -2007.7068878831
Atomization energy at 298.15 K (kcal/mol): -2020.8550839601
Atomization enthalpy at 298.15 K (kcal/mol): -2032.709983988
Atomization free energy at 298.15 K (kcal/mol): -1865.7599595201