Molecule SMILES: C#CC12CC3(CC3)C1N2
Rotational constants A, B, C (GHz): 4.39057, 1.07758, 0.99716
Dipole moment mu (Debye): 1.9623
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1227.3755
Zero-point vibrational energy (Hartree): 0.147028
Internal energy at 0 K (Hartree): -364.719342
Internal energy at 298.15 K (Hartree): -364.711251
Enthalpy at 298.15 K (Hartree): -364.710307
Free energy at 298.15 K (Hartree): -364.751748
Heat capacity at 298.15 K (cal/mol K): 32.141
Atomization energy at 0 K (kcal/mol): -1793.952849632
Atomization energy at 298.15 K (kcal/mol): -1804.8746437771
Atomization enthalpy at 298.15 K (kcal/mol): -1814.95055579
Atomization free energy at 298.15 K (kcal/mol): -1671.6664057481