Molecule SMILES: C(CO)NCC#N
Rotational constants A, B, C (GHz): 7.44271, 1.07708, 0.98597
Dipole moment mu (Debye): 4.8731
Isotropic polarizability alpha (Bohr^3): 58.9
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1123.1488
Zero-point vibrational energy (Hartree): 0.124981
Internal energy at 0 K (Hartree): -341.826906
Internal energy at 298.15 K (Hartree): -341.818832
Enthalpy at 298.15 K (Hartree): -341.817888
Free energy at 298.15 K (Hartree): -341.859866
Heat capacity at 298.15 K (cal/mol K): 27.325
Atomization energy at 0 K (kcal/mol): -1383.866305497
Atomization energy at 298.15 K (kcal/mol): -1392.130599027
Atomization enthalpy at 298.15 K (kcal/mol): -1400.428778043
Atomization free energy at 298.15 K (kcal/mol): -1286.3030887041