Molecule SMILES: N#CCC1(CO1)C#N
Rotational constants A, B, C (GHz): 2.93929, 1.77329, 1.28949
Dipole moment mu (Debye): 6.0991
Isotropic polarizability alpha (Bohr^3): 59.01
HOMO energy (Hartree): -0.3214
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 909.1844
Zero-point vibrational energy (Hartree): 0.082794
Internal energy at 0 K (Hartree): -377.513529
Internal energy at 298.15 K (Hartree): -377.506013
Enthalpy at 298.15 K (Hartree): -377.505069
Free energy at 298.15 K (Hartree): -377.546006
Heat capacity at 298.15 K (cal/mol K): 25.966
Atomization energy at 0 K (kcal/mol): -1284.056606484
Atomization energy at 298.15 K (kcal/mol): -1290.006019313
Atomization enthalpy at 298.15 K (kcal/mol): -1296.524582805
Atomization free energy at 298.15 K (kcal/mol): -1203.805107983