Molecule SMILES: CN1C2CCC12C#C
Rotational constants A, B, C (GHz): 3.47701, 1.76702, 1.44946
Dipole moment mu (Debye): 1.4771
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 922.2676
Zero-point vibrational energy (Hartree): 0.141193
Internal energy at 0 K (Hartree): -326.644238
Internal energy at 298.15 K (Hartree): -326.636492
Enthalpy at 298.15 K (Hartree): -326.635548
Free energy at 298.15 K (Hartree): -326.675851
Heat capacity at 298.15 K (cal/mol K): 29.889
Atomization energy at 0 K (kcal/mol): -1650.672464644
Atomization energy at 298.15 K (kcal/mol): -1660.921569141
Atomization enthalpy at 298.15 K (kcal/mol): -1670.405112658
Atomization free energy at 298.15 K (kcal/mol): -1537.015524528