Molecule SMILES: COCC12CCC1CO2
Rotational constants A, B, C (GHz): 3.11974, 1.11487, 0.98067
Dipole moment mu (Debye): 1.2555
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1313.9994
Zero-point vibrational energy (Hartree): 0.18178
Internal energy at 0 K (Hartree): -424.181233
Internal energy at 298.15 K (Hartree): -424.172128
Enthalpy at 298.15 K (Hartree): -424.171184
Free energy at 298.15 K (Hartree): -424.215794
Heat capacity at 298.15 K (cal/mol K): 33.406
Atomization energy at 0 K (kcal/mol): -1958.7034550551
Atomization energy at 298.15 K (kcal/mol): -1971.653985797
Atomization enthalpy at 298.15 K (kcal/mol): -1983.508885825
Atomization free energy at 298.15 K (kcal/mol): -1817.508909983