Molecule SMILES: OC1COCC2CC12O
Rotational constants A, B, C (GHz): 2.2185, 1.7699, 1.22046
Dipole moment mu (Debye): 1.3325
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1058.8203
Zero-point vibrational energy (Hartree): 0.159694
Internal energy at 0 K (Hartree): -460.141185
Internal energy at 298.15 K (Hartree): -460.132835
Enthalpy at 298.15 K (Hartree): -460.131891
Free energy at 298.15 K (Hartree): -460.17363
Heat capacity at 298.15 K (cal/mol K): 32.97
Atomization energy at 0 K (kcal/mol): -1797.2397417741
Atomization energy at 298.15 K (kcal/mol): -1808.886308814
Atomization enthalpy at 298.15 K (kcal/mol): -1819.555216832
Atomization free energy at 298.15 K (kcal/mol): -1667.832325758