Molecule SMILES: CC(N)(COC=O)C#N
Rotational constants A, B, C (GHz): 3.65753, 0.87454, 0.86082
Dipole moment mu (Debye): 1.3691
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.283
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1368.1256
Zero-point vibrational energy (Hartree): 0.134043
Internal energy at 0 K (Hartree): -455.171582
Internal energy at 298.15 K (Hartree): -455.16174
Enthalpy at 298.15 K (Hartree): -455.160796
Free energy at 298.15 K (Hartree): -455.206587
Heat capacity at 298.15 K (cal/mol K): 34.789
Atomization energy at 0 K (kcal/mol): -1655.781642922
Atomization energy at 298.15 K (kcal/mol): -1664.714233537
Atomization enthalpy at 298.15 K (kcal/mol): -1674.197149545
Atomization free energy at 298.15 K (kcal/mol): -1540.991421552