Molecule SMILES: CC1CC11C2CC1C2O
Rotational constants A, B, C (GHz): 2.91578, 1.37762, 1.12931
Dipole moment mu (Debye): 1.7557
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 1164.2497
Zero-point vibrational energy (Hartree): 0.182575
Internal energy at 0 K (Hartree): -387.02074
Internal energy at 298.15 K (Hartree): -387.012379
Enthalpy at 298.15 K (Hartree): -387.011435
Free energy at 298.15 K (Hartree): -387.053175
Heat capacity at 298.15 K (cal/mol K): 33.767
Atomization energy at 0 K (kcal/mol): -1994.6685058811
Atomization energy at 298.15 K (kcal/mol): -2008.0865308281
Atomization enthalpy at 298.15 K (kcal/mol): -2019.941430856
Atomization free energy at 298.15 K (kcal/mol): -1852.3959003471