Molecule SMILES: OC1CC2(CC12)C1CO1
Rotational constants A, B, C (GHz): 4.75532, 0.99026, 0.93413
Dipole moment mu (Debye): 2.6434
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1281.6158
Zero-point vibrational energy (Hartree): 0.158875
Internal energy at 0 K (Hartree): -422.967623
Internal energy at 298.15 K (Hartree): -422.959268
Enthalpy at 298.15 K (Hartree): -422.958324
Free energy at 298.15 K (Hartree): -423.000783
Heat capacity at 298.15 K (cal/mol K): 31.99
Atomization energy at 0 K (kcal/mol): -1825.0038774791
Atomization energy at 298.15 K (kcal/mol): -1836.6479344831
Atomization enthalpy at 298.15 K (kcal/mol): -1847.316842501
Atomization free energy at 298.15 K (kcal/mol): -1696.30115407