Molecule SMILES: CC1CC2C3COC2C13
Rotational constants A, B, C (GHz): 3.6355, 1.39187, 1.29609
Dipole moment mu (Debye): 1.7106
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1075.0566
Zero-point vibrational energy (Hartree): 0.185714
Internal energy at 0 K (Hartree): -387.084748
Internal energy at 298.15 K (Hartree): -387.07755
Enthalpy at 298.15 K (Hartree): -387.076606
Free energy at 298.15 K (Hartree): -387.116016
Heat capacity at 298.15 K (cal/mol K): 29.927
Atomization energy at 0 K (kcal/mol): -2034.8341019531
Atomization energy at 298.15 K (kcal/mol): -2048.9819198671
Atomization enthalpy at 298.15 K (kcal/mol): -2060.836819895
Atomization free energy at 298.15 K (kcal/mol): -1891.8291934161