Molecule SMILES: N#CC1=CC2CC1C2
Rotational constants A, B, C (GHz): 5.36842, 1.52311, 1.4485
Dipole moment mu (Debye): 4.703
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 880.272
Zero-point vibrational energy (Hartree): 0.12168
Internal energy at 0 K (Hartree): -325.514376
Internal energy at 298.15 K (Hartree): -325.508272
Enthalpy at 298.15 K (Hartree): -325.507327
Free energy at 298.15 K (Hartree): -325.544604
Heat capacity at 298.15 K (cal/mol K): 24.203
Atomization energy at 0 K (kcal/mol): -1569.5255108
Atomization energy at 298.15 K (kcal/mol): -1579.027879587
Atomization enthalpy at 298.15 K (kcal/mol): -1587.324803585
Atomization free energy at 298.15 K (kcal/mol): -1468.370432491