Molecule SMILES: COC(CC(N)=O)C#N
Rotational constants A, B, C (GHz): 2.62221, 1.00216, 0.83765
Dipole moment mu (Debye): 4.0797
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1391.1255
Zero-point vibrational energy (Hartree): 0.133881
Internal energy at 0 K (Hartree): -455.179761
Internal energy at 298.15 K (Hartree): -455.169513
Enthalpy at 298.15 K (Hartree): -455.168569
Free energy at 298.15 K (Hartree): -455.216229
Heat capacity at 298.15 K (cal/mol K): 35.009
Atomization energy at 0 K (kcal/mol): -1660.914039033
Atomization energy at 298.15 K (kcal/mol): -1669.591860994
Atomization enthalpy at 298.15 K (kcal/mol): -1679.074777002
Atomization free energy at 298.15 K (kcal/mol): -1547.0418633301