Molecule SMILES: CC1OC2CCC1(C)C2
Rotational constants A, B, C (GHz): 2.09503, 1.8784, 1.48089
Dipole moment mu (Debye): 1.488
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1058.6998
Zero-point vibrational energy (Hartree): 0.207675
Internal energy at 0 K (Hartree): -388.319483
Internal energy at 298.15 K (Hartree): -388.311153
Enthalpy at 298.15 K (Hartree): -388.310208
Free energy at 298.15 K (Hartree): -388.351612
Heat capacity at 298.15 K (cal/mol K): 34.244
Atomization energy at 0 K (kcal/mol): -2181.789807154
Atomization energy at 298.15 K (kcal/mol): -2197.004390368
Atomization enthalpy at 298.15 K (kcal/mol): -2210.044654897
Atomization free energy at 298.15 K (kcal/mol): -2025.954222094