Molecule SMILES: C1CC11C2CC1OC2
Rotational constants A, B, C (GHz): 3.86972, 2.02552, 1.85082
Dipole moment mu (Debye): 1.642
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0967
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 804.2256
Zero-point vibrational energy (Hartree): 0.155783
Internal energy at 0 K (Hartree): -347.760621
Internal energy at 298.15 K (Hartree): -347.754231
Enthalpy at 298.15 K (Hartree): -347.753287
Free energy at 298.15 K (Hartree): -347.790774
Heat capacity at 298.15 K (cal/mol K): 26.361
Atomization energy at 0 K (kcal/mol): -1735.6321631721
Atomization energy at 298.15 K (kcal/mol): -1747.6207226171
Atomization enthalpy at 298.15 K (kcal/mol): -1757.697262139
Atomization free energy at 298.15 K (kcal/mol): -1614.4256622771