Molecule SMILES: CC12CCC3OC1(C)C23
Rotational constants A, B, C (GHz): 2.40508, 1.94903, 1.34254
Dipole moment mu (Debye): 1.583
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1040.0022
Zero-point vibrational energy (Hartree): 0.182843
Internal energy at 0 K (Hartree): -387.075646
Internal energy at 298.15 K (Hartree): -387.067392
Enthalpy at 298.15 K (Hartree): -387.066448
Free energy at 298.15 K (Hartree): -387.107751
Heat capacity at 298.15 K (cal/mol K): 33.101
Atomization energy at 0 K (kcal/mol): -2029.1225150351
Atomization energy at 298.15 K (kcal/mol): -2042.6076834451
Atomization enthalpy at 298.15 K (kcal/mol): -2054.462583473
Atomization free energy at 298.15 K (kcal/mol): -1886.6428315311