Molecule SMILES: CN=COCCC(=O)N
Rotational constants A, B, C (GHz): 7.64551, 0.49878, 0.47234
Dipole moment mu (Debye): 2.5532
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 2263.4169
Zero-point vibrational energy (Hartree): 0.156177
Internal energy at 0 K (Hartree): -456.373871
Internal energy at 298.15 K (Hartree): -456.362622
Enthalpy at 298.15 K (Hartree): -456.361677
Free energy at 298.15 K (Hartree): -456.413669
Heat capacity at 298.15 K (cal/mol K): 36.783
Atomization energy at 0 K (kcal/mol): -1782.3771911091
Atomization energy at 298.15 K (kcal/mol): -1792.203982049
Atomization enthalpy at 298.15 K (kcal/mol): -1802.872262558
Atomization free energy at 298.15 K (kcal/mol): -1657.223658604