Molecule SMILES: N#CC1C2C=CC1C=C2
Rotational constants A, B, C (GHz): 3.41033, 1.50377, 1.45364
Dipole moment mu (Debye): 4.1368
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 942.9868
Zero-point vibrational energy (Hartree): 0.126895
Internal energy at 0 K (Hartree): -363.612972
Internal energy at 298.15 K (Hartree): -363.606351
Enthalpy at 298.15 K (Hartree): -363.605407
Free energy at 298.15 K (Hartree): -363.643763
Heat capacity at 298.15 K (cal/mol K): 27.201
Atomization energy at 0 K (kcal/mol): -1727.547337216
Atomization energy at 298.15 K (kcal/mol): -1737.6144641031
Atomization enthalpy at 298.15 K (kcal/mol): -1746.504384106
Atomization free energy at 298.15 K (kcal/mol): -1617.618428069