Molecule SMILES: NCC1(CN1C=O)C#N
Rotational constants A, B, C (GHz): 2.30603, 1.27189, 1.06446
Dipole moment mu (Debye): 5.2171
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1184.6972
Zero-point vibrational energy (Hartree): 0.123469
Internal energy at 0 K (Hartree): -434.056796
Internal energy at 298.15 K (Hartree): -434.047534
Enthalpy at 298.15 K (Hartree): -434.04659
Free energy at 298.15 K (Hartree): -434.09135
Heat capacity at 298.15 K (cal/mol K): 32.403
Atomization energy at 0 K (kcal/mol): -1571.824076267
Atomization energy at 298.15 K (kcal/mol): -1580.232069358
Atomization enthalpy at 298.15 K (kcal/mol): -1589.121989361
Atomization free energy at 298.15 K (kcal/mol): -1463.384245977