Molecule SMILES: NCC(O)(CC#C)C#N
Rotational constants A, B, C (GHz): 2.66512, 1.16385, 0.98396
Dipole moment mu (Debye): 3.0378
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1242.3079
Zero-point vibrational energy (Hartree): 0.133624
Internal energy at 0 K (Hartree): -417.975563
Internal energy at 298.15 K (Hartree): -417.965531
Enthalpy at 298.15 K (Hartree): -417.964587
Free energy at 298.15 K (Hartree): -418.010401
Heat capacity at 298.15 K (cal/mol K): 36.456
Atomization energy at 0 K (kcal/mol): -1669.4538090141
Atomization energy at 298.15 K (kcal/mol): -1678.267800428
Atomization enthalpy at 298.15 K (kcal/mol): -1687.750716436
Atomization free energy at 298.15 K (kcal/mol): -1554.814817313