Molecule SMILES: CC12CCCC1COC2
Rotational constants A, B, C (GHz): 2.43784, 1.61636, 1.25526
Dipole moment mu (Debye): 1.5614
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1118.9459
Zero-point vibrational energy (Hartree): 0.208858
Internal energy at 0 K (Hartree): -388.31771
Internal energy at 298.15 K (Hartree): -388.309515
Enthalpy at 298.15 K (Hartree): -388.30857
Free energy at 298.15 K (Hartree): -388.350463
Heat capacity at 298.15 K (cal/mol K): 33.027
Atomization energy at 0 K (kcal/mol): -2180.677233697
Atomization energy at 298.15 K (kcal/mol): -2195.9765306261
Atomization enthalpy at 298.15 K (kcal/mol): -2209.016795155
Atomization free energy at 298.15 K (kcal/mol): -2025.2332142531