Molecule SMILES: CCN(CC=O)CC#N
Rotational constants A, B, C (GHz): 2.90758, 0.86206, 0.74393
Dipole moment mu (Debye): 2.2114
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1523.2595
Zero-point vibrational energy (Hartree): 0.156423
Internal energy at 0 K (Hartree): -419.206938
Internal energy at 298.15 K (Hartree): -419.196616
Enthalpy at 298.15 K (Hartree): -419.195672
Free energy at 298.15 K (Hartree): -419.243695
Heat capacity at 298.15 K (cal/mol K): 35.461
Atomization energy at 0 K (kcal/mol): -1814.301083975
Atomization energy at 298.15 K (kcal/mol): -1824.710203267
Atomization enthalpy at 298.15 K (kcal/mol): -1835.379111285
Atomization free energy at 298.15 K (kcal/mol): -1687.495320273