Molecule SMILES: CNC(C)C(=O)C#N
Rotational constants A, B, C (GHz): 2.61983, 1.67787, 1.09292
Dipole moment mu (Debye): 4.6318
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0804
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 1071.2862
Zero-point vibrational energy (Hartree): 0.128413
Internal energy at 0 K (Hartree): -379.929336
Internal energy at 298.15 K (Hartree): -379.920024
Enthalpy at 298.15 K (Hartree): -379.91908
Free energy at 298.15 K (Hartree): -379.964275
Heat capacity at 298.15 K (cal/mol K): 31.592
Atomization energy at 0 K (kcal/mol): -1544.294001419
Atomization energy at 298.15 K (kcal/mol): -1552.6706190601
Atomization enthalpy at 298.15 K (kcal/mol): -1561.561166572
Atomization free energy at 298.15 K (kcal/mol): -1438.845506532