Molecule SMILES: COCCc1ncno1
Rotational constants A, B, C (GHz): 6.69589, 0.69961, 0.64102
Dipole moment mu (Debye): 2.2484
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1684.6164
Zero-point vibrational energy (Hartree): 0.135587
Internal energy at 0 K (Hartree): -455.136956
Internal energy at 298.15 K (Hartree): -455.128072
Enthalpy at 298.15 K (Hartree): -455.127128
Free energy at 298.15 K (Hartree): -455.173736
Heat capacity at 298.15 K (cal/mol K): 29.965
Atomization energy at 0 K (kcal/mol): -1634.0535162881
Atomization energy at 298.15 K (kcal/mol): -1643.587260525
Atomization enthalpy at 298.15 K (kcal/mol): -1653.070176533
Atomization free energy at 298.15 K (kcal/mol): -1520.377123393