Molecule SMILES: COCCNC=O
Rotational constants A, B, C (GHz): 8.68074, 1.10067, 1.04667
Dipole moment mu (Debye): 3.9112
Isotropic polarizability alpha (Bohr^3): 59.76
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1108.154
Zero-point vibrational energy (Hartree): 0.136001
Internal energy at 0 K (Hartree): -362.92816
Internal energy at 298.15 K (Hartree): -362.919857
Enthalpy at 298.15 K (Hartree): -362.918913
Free energy at 298.15 K (Hartree): -362.961983
Heat capacity at 298.15 K (cal/mol K): 27.606
Atomization energy at 0 K (kcal/mol): -1459.332420364
Atomization energy at 298.15 K (kcal/mol): -1468.341567077
Atomization enthalpy at 298.15 K (kcal/mol): -1477.232742098
Atomization free energy at 298.15 K (kcal/mol): -1355.677346199