Molecule SMILES: C#CC1N2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.36799, 1.5847, 1.37743
Dipole moment mu (Debye): 1.0904
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 956.4443
Zero-point vibrational energy (Hartree): 0.123834
Internal energy at 0 K (Hartree): -363.448703
Internal energy at 298.15 K (Hartree): -363.441607
Enthalpy at 298.15 K (Hartree): -363.440662
Free energy at 298.15 K (Hartree): -363.47996
Heat capacity at 298.15 K (cal/mol K): 28.668
Atomization energy at 0 K (kcal/mol): -1624.467061295
Atomization energy at 298.15 K (kcal/mol): -1634.236121407
Atomization enthalpy at 298.15 K (kcal/mol): -1643.125413901
Atomization free energy at 298.15 K (kcal/mol): -1514.830571342