Molecule SMILES: N=COCCNC=O
Rotational constants A, B, C (GHz): 4.69805, 1.07946, 0.91297
Dipole moment mu (Debye): 4.9344
Isotropic polarizability alpha (Bohr^3): 64.16
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1205.0165
Zero-point vibrational energy (Hartree): 0.130902
Internal energy at 0 K (Hartree): -417.084928
Internal energy at 298.15 K (Hartree): -417.076533
Enthalpy at 298.15 K (Hartree): -417.075589
Free energy at 298.15 K (Hartree): -417.119114
Heat capacity at 298.15 K (cal/mol K): 28.887
Atomization energy at 0 K (kcal/mol): -1505.253528984
Atomization energy at 298.15 K (kcal/mol): -1514.204944869
Atomization enthalpy at 298.15 K (kcal/mol): -1523.095492381
Atomization free energy at 298.15 K (kcal/mol): -1399.076496148