Molecule SMILES: CCC#CCNC(=O)N
Rotational constants A, B, C (GHz): 4.46044, 0.54166, 0.53046
Dipole moment mu (Debye): 3.4926
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 2147.8456
Zero-point vibrational energy (Hartree): 0.158509
Internal energy at 0 K (Hartree): -419.225067
Internal energy at 298.15 K (Hartree): -419.214405
Enthalpy at 298.15 K (Hartree): -419.213461
Free energy at 298.15 K (Hartree): -419.263258
Heat capacity at 298.15 K (cal/mol K): 37.012
Atomization energy at 0 K (kcal/mol): -1825.6771946361
Atomization energy at 298.15 K (kcal/mol): -1835.8729608681
Atomization enthalpy at 298.15 K (kcal/mol): -1846.541868886
Atomization free energy at 298.15 K (kcal/mol): -1699.7712788401