Molecule SMILES: C#CCNC(=O)N
Rotational constants A, B, C (GHz): 6.40513, 1.40078, 1.31774
Dipole moment mu (Debye): 3.4698
Isotropic polarizability alpha (Bohr^3): 56.57
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 901.0117
Zero-point vibrational energy (Hartree): 0.101219
Internal energy at 0 K (Hartree): -340.637067
Internal energy at 298.15 K (Hartree): -340.629366
Enthalpy at 298.15 K (Hartree): -340.628422
Free energy at 298.15 K (Hartree): -340.669486
Heat capacity at 298.15 K (cal/mol K): 27.326
Atomization energy at 0 K (kcal/mol): -1265.08324436
Atomization energy at 298.15 K (kcal/mol): -1271.804493259
Atomization enthalpy at 298.15 K (kcal/mol): -1278.916680265
Atomization free energy at 298.15 K (kcal/mol): -1180.55150697