Molecule SMILES: CC(NC=O)C(N)C#N
Rotational constants A, B, C (GHz): 1.98113, 1.32104, 0.9099
Dipole moment mu (Debye): 5.8244
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1300.4562
Zero-point vibrational energy (Hartree): 0.146605
Internal energy at 0 K (Hartree): -435.295242
Internal energy at 298.15 K (Hartree): -435.284974
Enthalpy at 298.15 K (Hartree): -435.284029
Free energy at 298.15 K (Hartree): -435.331781
Heat capacity at 298.15 K (cal/mol K): 35.856
Atomization energy at 0 K (kcal/mol): -1721.108467367
Atomization energy at 298.15 K (kcal/mol): -1730.662291892
Atomization enthalpy at 298.15 K (kcal/mol): -1740.737576396
Atomization free energy at 298.15 K (kcal/mol): -1600.54328067