Molecule SMILES: CCC1CC(C)OC1C
Rotational constants A, B, C (GHz): 2.38813, 1.14184, 0.87264
Dipole moment mu (Debye): 1.4522
Isotropic polarizability alpha (Bohr^3): 89.07
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1473.1265
Zero-point vibrational energy (Hartree): 0.228608
Internal energy at 0 K (Hartree): -389.517915
Internal energy at 298.15 K (Hartree): -389.50765
Enthalpy at 298.15 K (Hartree): -389.506706
Free energy at 298.15 K (Hartree): -389.553192
Heat capacity at 298.15 K (cal/mol K): 38.78
Atomization energy at 0 K (kcal/mol): -2305.9650531281
Atomization energy at 298.15 K (kcal/mol): -2321.7425119151
Atomization enthalpy at 298.15 K (kcal/mol): -2335.969395963
Atomization free energy at 298.15 K (kcal/mol): -2138.7339046281