Molecule SMILES: CC12C3CC1CCOC23
Rotational constants A, B, C (GHz): 2.47279, 1.6684, 1.55747
Dipole moment mu (Debye): 1.4768
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1017.6089
Zero-point vibrational energy (Hartree): 0.184962
Internal energy at 0 K (Hartree): -387.068044
Internal energy at 298.15 K (Hartree): -387.060338
Enthalpy at 298.15 K (Hartree): -387.059394
Free energy at 298.15 K (Hartree): -387.099752
Heat capacity at 298.15 K (cal/mol K): 31.348
Atomization energy at 0 K (kcal/mol): -2024.3521916171
Atomization energy at 298.15 K (kcal/mol): -2038.1812349591
Atomization enthalpy at 298.15 K (kcal/mol): -2050.036134987
Atomization free energy at 298.15 K (kcal/mol): -1881.6233870401