Molecule SMILES: C#CC12CCC3C1CN23
Rotational constants A, B, C (GHz): 3.09005, 1.7327, 1.29239
Dipole moment mu (Debye): 1.6804
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 994.4054
Zero-point vibrational energy (Hartree): 0.149071
Internal energy at 0 K (Hartree): -364.719014
Internal energy at 298.15 K (Hartree): -364.711858
Enthalpy at 298.15 K (Hartree): -364.710914
Free energy at 298.15 K (Hartree): -364.750239
Heat capacity at 298.15 K (cal/mol K): 29.463
Atomization energy at 0 K (kcal/mol): -1793.7470266801
Atomization energy at 298.15 K (kcal/mol): -1805.2555417401
Atomization enthalpy at 298.15 K (kcal/mol): -1815.331453753
Atomization free energy at 298.15 K (kcal/mol): -1670.7194946671