Molecule SMILES: CC(NC=O)C#N
Rotational constants A, B, C (GHz): 4.59496, 1.69524, 1.42772
Dipole moment mu (Debye): 3.6016
Isotropic polarizability alpha (Bohr^3): 56.08
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 836.805
Zero-point vibrational energy (Hartree): 0.101215
Internal energy at 0 K (Hartree): -340.674935
Internal energy at 298.15 K (Hartree): -340.667314
Enthalpy at 298.15 K (Hartree): -340.66637
Free energy at 298.15 K (Hartree): -340.707538
Heat capacity at 298.15 K (cal/mol K): 25.702
Atomization energy at 0 K (kcal/mol): -1288.845755172
Atomization energy at 298.15 K (kcal/mol): -1295.617204791
Atomization enthalpy at 298.15 K (kcal/mol): -1302.729391797
Atomization free energy at 298.15 K (kcal/mol): -1204.429479438