Molecule SMILES: CCC(OC(N)=O)C#N
Rotational constants A, B, C (GHz): 1.90247, 1.27559, 0.9024
Dipole moment mu (Debye): 4.1372
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2888
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1328.5282
Zero-point vibrational energy (Hartree): 0.134309
Internal energy at 0 K (Hartree): -455.206488
Internal energy at 298.15 K (Hartree): -455.196431
Enthalpy at 298.15 K (Hartree): -455.195487
Free energy at 298.15 K (Hartree): -455.243316
Heat capacity at 298.15 K (cal/mol K): 34.786
Atomization energy at 0 K (kcal/mol): -1677.685472076
Atomization energy at 298.15 K (kcal/mol): -1686.483148256
Atomization enthalpy at 298.15 K (kcal/mol): -1695.966064264
Atomization free energy at 298.15 K (kcal/mol): -1564.039199613