Molecule SMILES: CCC1CC11CC2OC12
Rotational constants A, B, C (GHz): 3.86658, 0.95514, 0.92879
Dipole moment mu (Debye): 1.7478
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.3375
Electronic spatial extent r2 (Bohr^2): 1382.7178
Zero-point vibrational energy (Hartree): 0.181588
Internal energy at 0 K (Hartree): -387.037332
Internal energy at 298.15 K (Hartree): -387.02856
Enthalpy at 298.15 K (Hartree): -387.027616
Free energy at 298.15 K (Hartree): -387.070986
Heat capacity at 298.15 K (cal/mol K): 33.702
Atomization energy at 0 K (kcal/mol): -2005.0801352091
Atomization energy at 298.15 K (kcal/mol): -2018.2402539571
Atomization enthalpy at 298.15 K (kcal/mol): -2030.095153985
Atomization free energy at 298.15 K (kcal/mol): -1863.5724631461