Molecule SMILES: N#CC1C=CC=CC=C1
Rotational constants A, B, C (GHz): 2.28709, 1.64807, 1.49584
Dipole moment mu (Debye): 4.0041
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 983.0857
Zero-point vibrational energy (Hartree): 0.126556
Internal energy at 0 K (Hartree): -363.640152
Internal energy at 298.15 K (Hartree): -363.632696
Enthalpy at 298.15 K (Hartree): -363.631752
Free energy at 298.15 K (Hartree): -363.672073
Heat capacity at 298.15 K (cal/mol K): 28.705
Atomization energy at 0 K (kcal/mol): -1744.603031836
Atomization energy at 298.15 K (kcal/mol): -1754.1461887081
Atomization enthalpy at 298.15 K (kcal/mol): -1763.036108711
Atomization free energy at 298.15 K (kcal/mol): -1635.383207859