Molecule SMILES: NCC(O)(C#C)C#N
Rotational constants A, B, C (GHz): 2.56463, 1.82316, 1.39048
Dipole moment mu (Debye): 4.5327
Isotropic polarizability alpha (Bohr^3): 63.69
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 926.6748
Zero-point vibrational energy (Hartree): 0.105481
Internal energy at 0 K (Hartree): -378.678922
Internal energy at 298.15 K (Hartree): -378.670341
Enthalpy at 298.15 K (Hartree): -378.669397
Free energy at 298.15 K (Hartree): -378.711715
Heat capacity at 298.15 K (cal/mol K): 31.122
Atomization energy at 0 K (kcal/mol): -1387.499582607
Atomization energy at 298.15 K (kcal/mol): -1394.557803839
Atomization enthalpy at 298.15 K (kcal/mol): -1402.262359341
Atomization free energy at 298.15 K (kcal/mol): -1294.075415178