Molecule SMILES: C#CC1CN2C=CN=C12
Rotational constants A, B, C (GHz): 4.19931, 1.24375, 1.04791
Dipole moment mu (Debye): 3.6005
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1112.1969
Zero-point vibrational energy (Hartree): 0.113993
Internal energy at 0 K (Hartree): -379.632036
Internal energy at 298.15 K (Hartree): -379.624619
Enthalpy at 298.15 K (Hartree): -379.623675
Free energy at 298.15 K (Hartree): -379.664493
Heat capacity at 298.15 K (cal/mol K): 27.777
Atomization energy at 0 K (kcal/mol): -1590.9059974481
Atomization energy at 298.15 K (kcal/mol): -1599.5844469181
Atomization enthalpy at 298.15 K (kcal/mol): -1607.881370916
Atomization free energy at 298.15 K (kcal/mol): -1488.399892262