Molecule SMILES: COCCc1ncco1
Rotational constants A, B, C (GHz): 6.41934, 0.70529, 0.64315
Dipole moment mu (Debye): 0.5643
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1703.7173
Zero-point vibrational energy (Hartree): 0.147561
Internal energy at 0 K (Hartree): -439.108061
Internal energy at 298.15 K (Hartree): -439.099094
Enthalpy at 298.15 K (Hartree): -439.098149
Free energy at 298.15 K (Hartree): -439.143703
Heat capacity at 298.15 K (cal/mol K): 30.98
Atomization energy at 0 K (kcal/mol): -1764.5258150771
Atomization energy at 298.15 K (kcal/mol): -1774.89665632
Atomization enthalpy at 298.15 K (kcal/mol): -1784.971940824
Atomization free energy at 298.15 K (kcal/mol): -1643.757942973