Molecule SMILES: c1c(nco1)NCC#N
Rotational constants A, B, C (GHz): 7.50241, 0.75594, 0.69135
Dipole moment mu (Debye): 3.5485
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1488.8052
Zero-point vibrational energy (Hartree): 0.102453
Internal energy at 0 K (Hartree): -432.893168
Internal energy at 298.15 K (Hartree): -432.88532
Enthalpy at 298.15 K (Hartree): -432.884376
Free energy at 298.15 K (Hartree): -432.926695
Heat capacity at 298.15 K (cal/mol K): 27.731
Atomization energy at 0 K (kcal/mol): -1469.488653529
Atomization energy at 298.15 K (kcal/mol): -1477.006838858
Atomization enthalpy at 298.15 K (kcal/mol): -1484.710766851
Atomization free energy at 298.15 K (kcal/mol): -1373.775333268