Molecule SMILES: COCC1CCC11CO1
Rotational constants A, B, C (GHz): 3.15541, 0.93927, 0.79121
Dipole moment mu (Debye): 2.0484
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1502.4136
Zero-point vibrational energy (Hartree): 0.181019
Internal energy at 0 K (Hartree): -424.180703
Internal energy at 298.15 K (Hartree): -424.171246
Enthalpy at 298.15 K (Hartree): -424.170302
Free energy at 298.15 K (Hartree): -424.215715
Heat capacity at 298.15 K (cal/mol K): 34.376
Atomization energy at 0 K (kcal/mol): -1958.3708752851
Atomization energy at 298.15 K (kcal/mol): -1971.1005228591
Atomization enthalpy at 298.15 K (kcal/mol): -1982.955422887
Atomization free energy at 298.15 K (kcal/mol): -1817.459336772