Molecule SMILES: CC1C2OC(C)CC12C
Rotational constants A, B, C (GHz): 2.32456, 1.44309, 1.17331
Dipole moment mu (Debye): 1.3588
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1215.6652
Zero-point vibrational energy (Hartree): 0.205226
Internal energy at 0 K (Hartree): -388.295354
Internal energy at 298.15 K (Hartree): -388.285901
Enthalpy at 298.15 K (Hartree): -388.284957
Free energy at 298.15 K (Hartree): -388.328956
Heat capacity at 298.15 K (cal/mol K): 36.638
Atomization energy at 0 K (kcal/mol): -2166.648642493
Atomization energy at 298.15 K (kcal/mol): -2181.1585331001
Atomization enthalpy at 298.15 K (kcal/mol): -2194.199425138
Atomization free energy at 298.15 K (kcal/mol): -2011.73737819