Molecule SMILES: C1CC11OC2C3CC1C23
Rotational constants A, B, C (GHz): 3.62774, 1.58835, 1.4391
Dipole moment mu (Debye): 1.4529
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 970.7859
Zero-point vibrational energy (Hartree): 0.161018
Internal energy at 0 K (Hartree): -385.842125
Internal energy at 298.15 K (Hartree): -385.835334
Enthalpy at 298.15 K (Hartree): -385.83439
Free energy at 298.15 K (Hartree): -385.873007
Heat capacity at 298.15 K (cal/mol K): 28.747
Atomization energy at 0 K (kcal/mol): -1882.9286057601
Atomization energy at 298.15 K (kcal/mol): -1895.554714349
Atomization enthalpy at 298.15 K (kcal/mol): -1906.223622367
Atomization free energy at 298.15 K (kcal/mol): -1753.052440521