Molecule SMILES: N#CC1C=CC2CC12
Rotational constants A, B, C (GHz): 4.15678, 1.82607, 1.48805
Dipole moment mu (Debye): 4.2036
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 842.5021
Zero-point vibrational energy (Hartree): 0.120954
Internal energy at 0 K (Hartree): -325.535742
Internal energy at 298.15 K (Hartree): -325.529267
Enthalpy at 298.15 K (Hartree): -325.528322
Free energy at 298.15 K (Hartree): -325.566383
Heat capacity at 298.15 K (cal/mol K): 25.136
Atomization energy at 0 K (kcal/mol): -1582.932868094
Atomization energy at 298.15 K (kcal/mol): -1592.202431042
Atomization enthalpy at 298.15 K (kcal/mol): -1600.49935504
Atomization free energy at 298.15 K (kcal/mol): -1482.036951002