Molecule SMILES: COC1CCC1(C)O
Rotational constants A, B, C (GHz): 3.05101, 1.55549, 1.35333
Dipole moment mu (Debye): 1.067
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1033.4786
Zero-point vibrational energy (Hartree): 0.174726
Internal energy at 0 K (Hartree): -386.123944
Internal energy at 298.15 K (Hartree): -386.114712
Enthalpy at 298.15 K (Hartree): -386.113768
Free energy at 298.15 K (Hartree): -386.157453
Heat capacity at 298.15 K (cal/mol K): 34.069
Atomization energy at 0 K (kcal/mol): -1826.6021429021
Atomization energy at 298.15 K (kcal/mol): -1838.583799748
Atomization enthalpy at 298.15 K (kcal/mol): -1849.84633128
Atomization free energy at 298.15 K (kcal/mol): -1693.874576767