Molecule SMILES: NCC(OCC#C)C#N
Rotational constants A, B, C (GHz): 2.10674, 1.0346, 0.72722
Dipole moment mu (Debye): 3.0978
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1512.3784
Zero-point vibrational energy (Hartree): 0.133635
Internal energy at 0 K (Hartree): -417.957473
Internal energy at 298.15 K (Hartree): -417.947337
Enthalpy at 298.15 K (Hartree): -417.946392
Free energy at 298.15 K (Hartree): -417.993509
Heat capacity at 298.15 K (cal/mol K): 35.269
Atomization energy at 0 K (kcal/mol): -1658.102171204
Atomization energy at 298.15 K (kcal/mol): -1666.850901682
Atomization enthalpy at 298.15 K (kcal/mol): -1676.333190181
Atomization free energy at 298.15 K (kcal/mol): -1544.214935285