Molecule SMILES: CC(C#N)N(C)C=O
Rotational constants A, B, C (GHz): 3.32076, 1.31783, 1.20275
Dipole moment mu (Debye): 3.5925
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1051.982
Zero-point vibrational energy (Hartree): 0.129224
Internal energy at 0 K (Hartree): -379.957201
Internal energy at 298.15 K (Hartree): -379.948227
Enthalpy at 298.15 K (Hartree): -379.947283
Free energy at 298.15 K (Hartree): -379.991262
Heat capacity at 298.15 K (cal/mol K): 30.751
Atomization energy at 0 K (kcal/mol): -1561.779539704
Atomization energy at 298.15 K (kcal/mol): -1570.368255387
Atomization enthalpy at 298.15 K (kcal/mol): -1579.2588028991
Atomization free energy at 298.15 K (kcal/mol): -1455.780091915