Molecule SMILES: CCCC1=NCC(=O)N1
Rotational constants A, B, C (GHz): 5.72119, 0.75635, 0.67919
Dipole moment mu (Debye): 3.1575
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1652.2739
Zero-point vibrational energy (Hartree): 0.159467
Internal energy at 0 K (Hartree): -419.274644
Internal energy at 298.15 K (Hartree): -419.265492
Enthalpy at 298.15 K (Hartree): -419.264548
Free energy at 298.15 K (Hartree): -419.309637
Heat capacity at 298.15 K (cal/mol K): 33.043
Atomization energy at 0 K (kcal/mol): -1856.7872083291
Atomization energy at 298.15 K (kcal/mol): -1867.9305131511
Atomization enthalpy at 298.15 K (kcal/mol): -1878.599421169
Atomization free energy at 298.15 K (kcal/mol): -1728.8745187511