Molecule SMILES: C1C(CO1)N=CNC=O
Rotational constants A, B, C (GHz): 4.871, 0.68926, 0.62999
Dipole moment mu (Debye): 2.8638
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1703.4272
Zero-point vibrational energy (Hartree): 0.135865
Internal energy at 0 K (Hartree): -455.142117
Internal energy at 298.15 K (Hartree): -455.133302
Enthalpy at 298.15 K (Hartree): -455.132358
Free energy at 298.15 K (Hartree): -455.177034
Heat capacity at 298.15 K (cal/mol K): 30.624
Atomization energy at 0 K (kcal/mol): -1637.292090237
Atomization energy at 298.15 K (kcal/mol): -1646.8691325951
Atomization enthalpy at 298.15 K (kcal/mol): -1656.352048603
Atomization free energy at 298.15 K (kcal/mol): -1522.446648075