Molecule SMILES: CC1(C#C)C2CC3C2N13
Rotational constants A, B, C (GHz): 3.27226, 1.55476, 1.34703
Dipole moment mu (Debye): 1.835
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1002.5714
Zero-point vibrational energy (Hartree): 0.14683
Internal energy at 0 K (Hartree): -364.707805
Internal energy at 298.15 K (Hartree): -364.699968
Enthalpy at 298.15 K (Hartree): -364.699024
Free energy at 298.15 K (Hartree): -364.739633
Heat capacity at 298.15 K (cal/mol K): 31.496
Atomization energy at 0 K (kcal/mol): -1786.7132782991
Atomization energy at 298.15 K (kcal/mol): -1797.7944597301
Atomization enthalpy at 298.15 K (kcal/mol): -1807.870371743
Atomization free energy at 298.15 K (kcal/mol): -1664.0641342131