Molecule SMILES: CCC1CC(C1)OC
Rotational constants A, B, C (GHz): 5.94045, 0.94196, 0.89301
Dipole moment mu (Debye): 1.055
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1392.6622
Zero-point vibrational energy (Hartree): 0.199259
Internal energy at 0 K (Hartree): -350.191571
Internal energy at 298.15 K (Hartree): -350.182239
Enthalpy at 298.15 K (Hartree): -350.181295
Free energy at 298.15 K (Hartree): -350.225818
Heat capacity at 298.15 K (cal/mol K): 33.991
Atomization energy at 0 K (kcal/mol): -2005.3719268941
Atomization energy at 298.15 K (kcal/mol): -2019.0685658371
Atomization enthalpy at 298.15 K (kcal/mol): -2031.517089379
Atomization free energy at 298.15 K (kcal/mol): -1859.9925243011