Molecule SMILES: CCCNC(C=O)C#N
Rotational constants A, B, C (GHz): 2.57266, 0.79011, 0.63018
Dipole moment mu (Debye): 3.458
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1763.3915
Zero-point vibrational energy (Hartree): 0.156892
Internal energy at 0 K (Hartree): -419.212291
Internal energy at 298.15 K (Hartree): -419.201689
Enthalpy at 298.15 K (Hartree): -419.200745
Free energy at 298.15 K (Hartree): -419.250049
Heat capacity at 298.15 K (cal/mol K): 35.707
Atomization energy at 0 K (kcal/mol): -1817.660139652
Atomization energy at 298.15 K (kcal/mol): -1827.893556424
Atomization enthalpy at 298.15 K (kcal/mol): -1838.562464442
Atomization free energy at 298.15 K (kcal/mol): -1691.482512459