Molecule SMILES: CC12OC3(C)C1CC23
Rotational constants A, B, C (GHz): 3.66889, 2.14054, 1.65001
Dipole moment mu (Debye): 1.5488
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0959
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 848.1608
Zero-point vibrational energy (Hartree): 0.152264
Internal energy at 0 K (Hartree): -347.731455
Internal energy at 298.15 K (Hartree): -347.724006
Enthalpy at 298.15 K (Hartree): -347.723061
Free energy at 298.15 K (Hartree): -347.7625
Heat capacity at 298.15 K (cal/mol K): 29.382
Atomization energy at 0 K (kcal/mol): -1717.330235678
Atomization energy at 298.15 K (kcal/mol): -1728.654263092
Atomization enthalpy at 298.15 K (kcal/mol): -1738.730175105
Atomization free energy at 298.15 K (kcal/mol): -1596.683472811