Molecule SMILES: CCC(CO)NCC#N
Rotational constants A, B, C (GHz): 2.02506, 0.92882, 0.70989
Dipole moment mu (Debye): 5.1668
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1632.2808
Zero-point vibrational energy (Hartree): 0.18144
Internal energy at 0 K (Hartree): -420.404853
Internal energy at 298.15 K (Hartree): -420.394101
Enthalpy at 298.15 K (Hartree): -420.393157
Free energy at 298.15 K (Hartree): -420.441701
Heat capacity at 298.15 K (cal/mol K): 37.785
Atomization energy at 0 K (kcal/mol): -1938.151907796
Atomization energy at 298.15 K (kcal/mol): -1950.068303706
Atomization enthalpy at 298.15 K (kcal/mol): -1961.923203734
Atomization free energy at 298.15 K (kcal/mol): -1798.0322856411