Molecule SMILES: CNCC(NC=O)C#N
Rotational constants A, B, C (GHz): 1.74876, 1.27778, 0.80369
Dipole moment mu (Debye): 3.0549
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1422.7786
Zero-point vibrational energy (Hartree): 0.146953
Internal energy at 0 K (Hartree): -435.287047
Internal energy at 298.15 K (Hartree): -435.276946
Enthalpy at 298.15 K (Hartree): -435.276002
Free energy at 298.15 K (Hartree): -435.32301
Heat capacity at 298.15 K (cal/mol K): 34.648
Atomization energy at 0 K (kcal/mol): -1715.966031112
Atomization energy at 298.15 K (kcal/mol): -1725.62464964
Atomization enthalpy at 298.15 K (kcal/mol): -1735.700561653
Atomization free energy at 298.15 K (kcal/mol): -1595.039399231