Molecule SMILES: C#CC12CC=CCC1N2
Rotational constants A, B, C (GHz): 3.40435, 1.32968, 1.11296
Dipole moment mu (Debye): 2.1058
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1120.3622
Zero-point vibrational energy (Hartree): 0.1487
Internal energy at 0 K (Hartree): -364.769509
Internal energy at 298.15 K (Hartree): -364.761602
Enthalpy at 298.15 K (Hartree): -364.760658
Free energy at 298.15 K (Hartree): -364.80167
Heat capacity at 298.15 K (cal/mol K): 31.361
Atomization energy at 0 K (kcal/mol): -1825.4330936351
Atomization energy at 298.15 K (kcal/mol): -1836.4703494361
Atomization enthalpy at 298.15 K (kcal/mol): -1846.546261449
Atomization free energy at 298.15 K (kcal/mol): -1702.9929100461