Molecule SMILES: CNC(=O)C1CN1C=O
Rotational constants A, B, C (GHz): 3.82378, 0.97044, 0.85127
Dipole moment mu (Debye): 6.5054
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1361.3023
Zero-point vibrational energy (Hartree): 0.134918
Internal energy at 0 K (Hartree): -455.166111
Internal energy at 298.15 K (Hartree): -455.156658
Enthalpy at 298.15 K (Hartree): -455.155714
Free energy at 298.15 K (Hartree): -455.201453
Heat capacity at 298.15 K (cal/mol K): 32.547
Atomization energy at 0 K (kcal/mol): -1652.348541183
Atomization energy at 298.15 K (kcal/mol): -1661.525232799
Atomization enthalpy at 298.15 K (kcal/mol): -1671.008148807
Atomization free energy at 298.15 K (kcal/mol): -1537.769790346