Molecule SMILES: CC1C(C#C)C1(N)C#N
Rotational constants A, B, C (GHz): 2.53605, 1.22419, 1.06898
Dipole moment mu (Debye): 4.3948
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1192.95
Zero-point vibrational energy (Hartree): 0.133709
Internal energy at 0 K (Hartree): -380.832234
Internal energy at 298.15 K (Hartree): -380.822314
Enthalpy at 298.15 K (Hartree): -380.82137
Free energy at 298.15 K (Hartree): -380.866998
Heat capacity at 298.15 K (cal/mol K): 35.74
Atomization energy at 0 K (kcal/mol): -1716.1894243161
Atomization energy at 298.15 K (kcal/mol): -1725.0743242471
Atomization enthalpy at 298.15 K (kcal/mol): -1734.557240255
Atomization free energy at 298.15 K (kcal/mol): -1601.7600206211