Molecule SMILES: CC1COCC2CC2O1
Rotational constants A, B, C (GHz): 2.5607, 1.54933, 1.06261
Dipole moment mu (Debye): 0.4772
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1177.5464
Zero-point vibrational energy (Hartree): 0.18364
Internal energy at 0 K (Hartree): -424.209425
Internal energy at 298.15 K (Hartree): -424.201169
Enthalpy at 298.15 K (Hartree): -424.200224
Free energy at 298.15 K (Hartree): -424.241858
Heat capacity at 298.15 K (cal/mol K): 32.835
Atomization energy at 0 K (kcal/mol): -1976.3941887831
Atomization energy at 298.15 K (kcal/mol): -1989.877474666
Atomization enthalpy at 298.15 K (kcal/mol): -2001.731747185
Atomization free energy at 298.15 K (kcal/mol): -1833.864304559