Molecule SMILES: COCCc1cnco1
Rotational constants A, B, C (GHz): 5.85964, 0.69439, 0.66027
Dipole moment mu (Debye): 1.9907
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1692.9283
Zero-point vibrational energy (Hartree): 0.147868
Internal energy at 0 K (Hartree): -439.106148
Internal energy at 298.15 K (Hartree): -439.097263
Enthalpy at 298.15 K (Hartree): -439.096319
Free energy at 298.15 K (Hartree): -439.141279
Heat capacity at 298.15 K (cal/mol K): 30.806
Atomization energy at 0 K (kcal/mol): -1763.3253903601
Atomization energy at 298.15 K (kcal/mol): -1773.7476873411
Atomization enthalpy at 298.15 K (kcal/mol): -1783.823599354
Atomization free energy at 298.15 K (kcal/mol): -1642.236861157