Molecule SMILES: N=C1NCC=CC(=O)N1
Rotational constants A, B, C (GHz): 2.34451, 1.73052, 1.03116
Dipole moment mu (Debye): 3.2061
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 1102.4827
Zero-point vibrational energy (Hartree): 0.127657
Internal energy at 0 K (Hartree): -434.111663
Internal energy at 298.15 K (Hartree): -434.103936
Enthalpy at 298.15 K (Hartree): -434.102992
Free energy at 298.15 K (Hartree): -434.144317
Heat capacity at 298.15 K (cal/mol K): 29.276
Atomization energy at 0 K (kcal/mol): -1606.2536125701
Atomization energy at 298.15 K (kcal/mol): -1615.624831976
Atomization enthalpy at 298.15 K (kcal/mol): -1624.514751979
Atomization free energy at 298.15 K (kcal/mol): -1496.62151518