Molecule SMILES: CC(N)C(OC=O)C#N
Rotational constants A, B, C (GHz): 2.09416, 1.19785, 0.80282
Dipole moment mu (Debye): 5.456
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1383.7269
Zero-point vibrational energy (Hartree): 0.133424
Internal energy at 0 K (Hartree): -455.164802
Internal energy at 298.15 K (Hartree): -455.154558
Enthalpy at 298.15 K (Hartree): -455.153614
Free energy at 298.15 K (Hartree): -455.201165
Heat capacity at 298.15 K (cal/mol K): 34.93
Atomization energy at 0 K (kcal/mol): -1651.5271319021
Atomization energy at 298.15 K (kcal/mol): -1660.207463899
Atomization enthalpy at 298.15 K (kcal/mol): -1669.690379907
Atomization free energy at 298.15 K (kcal/mol): -1537.589067754