Molecule SMILES: NC1C(C#C)C1(O)C#N
Rotational constants A, B, C (GHz): 2.63279, 1.24843, 1.07937
Dipole moment mu (Debye): 3.5213
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1143.176
Zero-point vibrational energy (Hartree): 0.110258
Internal energy at 0 K (Hartree): -416.755904
Internal energy at 298.15 K (Hartree): -416.746434
Enthalpy at 298.15 K (Hartree): -416.74549
Free energy at 298.15 K (Hartree): -416.789996
Heat capacity at 298.15 K (cal/mol K): 34.289
Atomization energy at 0 K (kcal/mol): -1531.958429497
Atomization energy at 298.15 K (kcal/mol): -1539.3479754811
Atomization enthalpy at 298.15 K (kcal/mol): -1547.644899479
Atomization free energy at 298.15 K (kcal/mol): -1430.222277854