Molecule SMILES: CC1C(C#N)C1(N)C#C
Rotational constants A, B, C (GHz): 2.56714, 1.22478, 1.07294
Dipole moment mu (Debye): 3.038
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1190.5306
Zero-point vibrational energy (Hartree): 0.133788
Internal energy at 0 K (Hartree): -380.833315
Internal energy at 298.15 K (Hartree): -380.823533
Enthalpy at 298.15 K (Hartree): -380.822589
Free energy at 298.15 K (Hartree): -380.867639
Heat capacity at 298.15 K (cal/mol K): 35.701
Atomization energy at 0 K (kcal/mol): -1716.8677615451
Atomization energy at 298.15 K (kcal/mol): -1725.8392577181
Atomization enthalpy at 298.15 K (kcal/mol): -1735.322173726
Atomization free energy at 298.15 K (kcal/mol): -1602.16225389