Molecule SMILES: COCCN=C(C=O)N
Rotational constants A, B, C (GHz): 3.59494, 0.84006, 0.72639
Dipole moment mu (Debye): 3.7291
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 1555.6418
Zero-point vibrational energy (Hartree): 0.157901
Internal energy at 0 K (Hartree): -456.345011
Internal energy at 298.15 K (Hartree): -456.335028
Enthalpy at 298.15 K (Hartree): -456.334084
Free energy at 298.15 K (Hartree): -456.380657
Heat capacity at 298.15 K (cal/mol K): 35.256
Atomization energy at 0 K (kcal/mol): -1764.267281369
Atomization energy at 298.15 K (kcal/mol): -1774.888498703
Atomization enthalpy at 298.15 K (kcal/mol): -1785.557406721
Atomization free energy at 298.15 K (kcal/mol): -1636.508331496