Molecule SMILES: CC1C2OC(C3CC3)C12
Rotational constants A, B, C (GHz): 3.20559, 1.13066, 1.04549
Dipole moment mu (Debye): 1.5061
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1268.2192
Zero-point vibrational energy (Hartree): 0.182702
Internal energy at 0 K (Hartree): -387.032164
Internal energy at 298.15 K (Hartree): -387.023679
Enthalpy at 298.15 K (Hartree): -387.022735
Free energy at 298.15 K (Hartree): -387.065441
Heat capacity at 298.15 K (cal/mol K): 33.059
Atomization energy at 0 K (kcal/mol): -2001.8371686971
Atomization energy at 298.15 K (kcal/mol): -2015.177382528
Atomization enthalpy at 298.15 K (kcal/mol): -2027.032282556
Atomization free energy at 298.15 K (kcal/mol): -1860.092925741