Molecule SMILES: COC1(CCC1)CO
Rotational constants A, B, C (GHz): 2.56875, 1.89548, 1.38927
Dipole moment mu (Debye): 2.0617
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 988.8403
Zero-point vibrational energy (Hartree): 0.176265
Internal energy at 0 K (Hartree): -386.116725
Internal energy at 298.15 K (Hartree): -386.107937
Enthalpy at 298.15 K (Hartree): -386.106992
Free energy at 298.15 K (Hartree): -386.149829
Heat capacity at 298.15 K (cal/mol K): 32.737
Atomization energy at 0 K (kcal/mol): -1822.072155431
Atomization energy at 298.15 K (kcal/mol): -1834.3324262731
Atomization enthalpy at 298.15 K (kcal/mol): -1845.594330296
Atomization free energy at 298.15 K (kcal/mol): -1689.090448151