Molecule SMILES: N=C1NCCC1=O
Rotational constants A, B, C (GHz): 3.75679, 3.2632, 1.79525
Dipole moment mu (Debye): 5.6629
Isotropic polarizability alpha (Bohr^3): 56.69
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 668.1231
Zero-point vibrational energy (Hartree): 0.103416
Internal energy at 0 K (Hartree): -340.663148
Internal energy at 298.15 K (Hartree): -340.656855
Enthalpy at 298.15 K (Hartree): -340.655911
Free energy at 298.15 K (Hartree): -340.693538
Heat capacity at 298.15 K (cal/mol K): 22.866
Atomization energy at 0 K (kcal/mol): -1281.449306589
Atomization energy at 298.15 K (kcal/mol): -1289.05408816
Atomization enthalpy at 298.15 K (kcal/mol): -1296.166275166
Atomization free energy at 298.15 K (kcal/mol): -1195.644353438