Molecule SMILES: CC1C(C)C11CCOC1
Rotational constants A, B, C (GHz): 2.65012, 1.16186, 1.10381
Dipole moment mu (Debye): 1.5987
Isotropic polarizability alpha (Bohr^3): 85.61
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1282.7681
Zero-point vibrational energy (Hartree): 0.20613
Internal energy at 0 K (Hartree): -388.287628
Internal energy at 298.15 K (Hartree): -388.278125
Enthalpy at 298.15 K (Hartree): -388.277181
Free energy at 298.15 K (Hartree): -388.322146
Heat capacity at 298.15 K (cal/mol K): 35.757
Atomization energy at 0 K (kcal/mol): -2161.800507959
Atomization energy at 298.15 K (kcal/mol): -2176.2790231161
Atomization enthalpy at 298.15 K (kcal/mol): -2189.319915154
Atomization free energy at 298.15 K (kcal/mol): -2007.4640419