Molecule SMILES: CCC1=C(CNC1=O)N
Rotational constants A, B, C (GHz): 1.9563, 1.69452, 0.98303
Dipole moment mu (Debye): 5.3524
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1224.4107
Zero-point vibrational energy (Hartree): 0.160213
Internal energy at 0 K (Hartree): -419.271355
Internal energy at 298.15 K (Hartree): -419.261982
Enthalpy at 298.15 K (Hartree): -419.261038
Free energy at 298.15 K (Hartree): -419.305819
Heat capacity at 298.15 K (cal/mol K): 34.702
Atomization energy at 0 K (kcal/mol): -1854.7233312281
Atomization energy at 298.15 K (kcal/mol): -1865.727956561
Atomization enthalpy at 298.15 K (kcal/mol): -1876.396864579
Atomization free energy at 298.15 K (kcal/mol): -1726.478689389