Molecule SMILES: C#CC1C2CN3C2CC13
Rotational constants A, B, C (GHz): 3.6247, 1.51414, 1.33009
Dipole moment mu (Debye): 1.3999
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 993.0067
Zero-point vibrational energy (Hartree): 0.149765
Internal energy at 0 K (Hartree): -364.721563
Internal energy at 298.15 K (Hartree): -364.714737
Enthalpy at 298.15 K (Hartree): -364.713793
Free energy at 298.15 K (Hartree): -364.752508
Heat capacity at 298.15 K (cal/mol K): 28.582
Atomization energy at 0 K (kcal/mol): -1795.346547121
Atomization energy at 298.15 K (kcal/mol): -1807.0621401511
Atomization enthalpy at 298.15 K (kcal/mol): -1817.138052164
Atomization free energy at 298.15 K (kcal/mol): -1672.143312588