Molecule SMILES: CN=COCC(=O)N
Rotational constants A, B, C (GHz): 5.78466, 0.96533, 0.86015
Dipole moment mu (Debye): 4.9727
Isotropic polarizability alpha (Bohr^3): 66.74
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1317.6493
Zero-point vibrational energy (Hartree): 0.128447
Internal energy at 0 K (Hartree): -417.079143
Internal energy at 298.15 K (Hartree): -417.069881
Enthalpy at 298.15 K (Hartree): -417.068936
Free energy at 298.15 K (Hartree): -417.114159
Heat capacity at 298.15 K (cal/mol K): 31.559
Atomization energy at 0 K (kcal/mol): -1501.623389419
Atomization energy at 298.15 K (kcal/mol): -1510.030755001
Atomization enthalpy at 298.15 K (kcal/mol): -1518.920675004
Atomization free energy at 298.15 K (kcal/mol): -1395.967189053