Molecule SMILES: COCCc1conn1
Rotational constants A, B, C (GHz): 5.84987, 0.68079, 0.65003
Dipole moment mu (Debye): 3.1909
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1693.9484
Zero-point vibrational energy (Hartree): 0.134766
Internal energy at 0 K (Hartree): -455.110599
Internal energy at 298.15 K (Hartree): -455.101724
Enthalpy at 298.15 K (Hartree): -455.100779
Free energy at 298.15 K (Hartree): -455.145791
Heat capacity at 298.15 K (cal/mol K): 30.562
Atomization energy at 0 K (kcal/mol): -1617.5142615751
Atomization energy at 298.15 K (kcal/mol): -1627.0536533931
Atomization enthalpy at 298.15 K (kcal/mol): -1636.535941892
Atomization free energy at 298.15 K (kcal/mol): -1502.841384388