Molecule SMILES: C#CC1CN2C=CC=C12
Rotational constants A, B, C (GHz): 4.13509, 1.21581, 1.02663
Dipole moment mu (Debye): 1.7411
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1146.3668
Zero-point vibrational energy (Hartree): 0.125337
Internal energy at 0 K (Hartree): -363.575026
Internal energy at 298.15 K (Hartree): -363.567409
Enthalpy at 298.15 K (Hartree): -363.566465
Free energy at 298.15 K (Hartree): -363.607687
Heat capacity at 298.15 K (cal/mol K): 29.045
Atomization energy at 0 K (kcal/mol): -1703.735880702
Atomization energy at 298.15 K (kcal/mol): -1713.178008625
Atomization enthalpy at 298.15 K (kcal/mol): -1722.067928628
Atomization free energy at 298.15 K (kcal/mol): -1594.980413385