Molecule SMILES: c1c(nco1)CCC#N
Rotational constants A, B, C (GHz): 6.98146, 0.72448, 0.6803
Dipole moment mu (Debye): 4.5567
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1540.4801
Zero-point vibrational energy (Hartree): 0.114133
Internal energy at 0 K (Hartree): -416.85696
Internal energy at 298.15 K (Hartree): -416.849031
Enthalpy at 298.15 K (Hartree): -416.848087
Free energy at 298.15 K (Hartree): -416.89079
Heat capacity at 298.15 K (cal/mol K): 27.911
Atomization energy at 0 K (kcal/mol): -1595.3719790011
Atomization energy at 298.15 K (kcal/mol): -1603.7285163541
Atomization enthalpy at 298.15 K (kcal/mol): -1612.025440352
Atomization free energy at 298.15 K (kcal/mol): -1493.47142