Molecule SMILES: N=C1OCCC(O1)C#N
Rotational constants A, B, C (GHz): 2.59267, 1.4838, 1.20452
Dipole moment mu (Debye): 5.1334
Isotropic polarizability alpha (Bohr^3): 67.12
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1043.1914
Zero-point vibrational energy (Hartree): 0.113864
Internal energy at 0 K (Hartree): -453.962482
Internal energy at 298.15 K (Hartree): -453.954683
Enthalpy at 298.15 K (Hartree): -453.953738
Free energy at 298.15 K (Hartree): -453.995627
Heat capacity at 298.15 K (cal/mol K): 28.354
Atomization energy at 0 K (kcal/mol): -1524.9121309361
Atomization energy at 298.15 K (kcal/mol): -1533.34961695
Atomization enthalpy at 298.15 K (kcal/mol): -1541.645913439
Atomization free energy at 298.15 K (kcal/mol): -1422.325704598