Molecule SMILES: C#CC1CN2CC12C#C
Rotational constants A, B, C (GHz): 2.48802, 1.4191, 1.09505
Dipole moment mu (Debye): 1.1429
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1130.4875
Zero-point vibrational energy (Hartree): 0.12243
Internal energy at 0 K (Hartree): -363.494111
Internal energy at 298.15 K (Hartree): -363.485764
Enthalpy at 298.15 K (Hartree): -363.48482
Free energy at 298.15 K (Hartree): -363.526952
Heat capacity at 298.15 K (cal/mol K): 32.116
Atomization energy at 0 K (kcal/mol): -1652.960989967
Atomization energy at 298.15 K (kcal/mol): -1661.9450363201
Atomization enthalpy at 298.15 K (kcal/mol): -1670.834956323
Atomization free energy at 298.15 K (kcal/mol): -1544.31847427