Molecule SMILES: O=CN1C(C#C)C1C#N
Rotational constants A, B, C (GHz): 1.98951, 1.61556, 1.25157
Dipole moment mu (Debye): 5.0617
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1035.655
Zero-point vibrational energy (Hartree): 0.08692
Internal energy at 0 K (Hartree): -415.563194
Internal energy at 298.15 K (Hartree): -415.554646
Enthalpy at 298.15 K (Hartree): -415.553702
Free energy at 298.15 K (Hartree): -415.596886
Heat capacity at 298.15 K (cal/mol K): 29.835
Atomization energy at 0 K (kcal/mol): -1411.3737900211
Atomization energy at 298.15 K (kcal/mol): -1417.5647938151
Atomization enthalpy at 298.15 K (kcal/mol): -1424.675725803
Atomization free energy at 298.15 K (kcal/mol): -1322.75759655