Molecule SMILES: O=C1NCCC(O1)C#N
Rotational constants A, B, C (GHz): 2.55796, 1.47303, 1.21554
Dipole moment mu (Debye): 5.5577
Isotropic polarizability alpha (Bohr^3): 65.57
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1039.5628
Zero-point vibrational energy (Hartree): 0.114681
Internal energy at 0 K (Hartree): -454.00135
Internal energy at 298.15 K (Hartree): -453.99352
Enthalpy at 298.15 K (Hartree): -453.992575
Free energy at 298.15 K (Hartree): -454.034334
Heat capacity at 298.15 K (cal/mol K): 28.484
Atomization energy at 0 K (kcal/mol): -1549.302150748
Atomization energy at 298.15 K (kcal/mol): -1557.720183983
Atomization enthalpy at 298.15 K (kcal/mol): -1566.016480472
Atomization free energy at 298.15 K (kcal/mol): -1446.614695461