Molecule SMILES: C1C2CC11CC3OC3C21
Rotational constants A, B, C (GHz): 3.48187, 1.69054, 1.53113
Dipole moment mu (Debye): 1.6746
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 928.8173
Zero-point vibrational energy (Hartree): 0.16224
Internal energy at 0 K (Hartree): -385.80665
Internal energy at 298.15 K (Hartree): -385.80041
Enthalpy at 298.15 K (Hartree): -385.799466
Free energy at 298.15 K (Hartree): -385.836795
Heat capacity at 298.15 K (cal/mol K): 27.355
Atomization energy at 0 K (kcal/mol): -1860.6677239851
Atomization energy at 298.15 K (kcal/mol): -1873.6395900331
Atomization enthalpy at 298.15 K (kcal/mol): -1884.308498051
Atomization free energy at 298.15 K (kcal/mol): -1730.3290846131