Molecule SMILES: N=C1NCCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.31589, 1.81664, 1.0496
Dipole moment mu (Debye): 4.5622
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.11
HOMO-LUMO gap (Hartree): 0.1381
Electronic spatial extent r2 (Bohr^2): 1069.9351
Zero-point vibrational energy (Hartree): 0.113959
Internal energy at 0 K (Hartree): -453.978751
Internal energy at 298.15 K (Hartree): -453.970907
Enthalpy at 298.15 K (Hartree): -453.969963
Free energy at 298.15 K (Hartree): -454.011834
Heat capacity at 298.15 K (cal/mol K): 28.93
Atomization energy at 0 K (kcal/mol): -1535.121074857
Atomization energy at 298.15 K (kcal/mol): -1543.530322966
Atomization enthalpy at 298.15 K (kcal/mol): -1551.827246964
Atomization free energy at 298.15 K (kcal/mol): -1432.495742961