Molecule SMILES: CC(CO)NC(=N)C#N
Rotational constants A, B, C (GHz): 2.80418, 0.93709, 0.78236
Dipole moment mu (Debye): 4.346
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1463.4484
Zero-point vibrational energy (Hartree): 0.146743
Internal energy at 0 K (Hartree): -435.279062
Internal energy at 298.15 K (Hartree): -435.268933
Enthalpy at 298.15 K (Hartree): -435.267988
Free energy at 298.15 K (Hartree): -435.314693
Heat capacity at 298.15 K (cal/mol K): 35.847
Atomization energy at 0 K (kcal/mol): -1710.9553717471
Atomization energy at 298.15 K (kcal/mol): -1720.596420023
Atomization enthalpy at 298.15 K (kcal/mol): -1730.671704527
Atomization free energy at 298.15 K (kcal/mol): -1589.820406878