Molecule SMILES: N#CC#CC1C2CC1C2
Rotational constants A, B, C (GHz): 6.76794, 0.72014, 0.70458
Dipole moment mu (Debye): 5.5059
Isotropic polarizability alpha (Bohr^3): 90.04
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1564.5199
Zero-point vibrational energy (Hartree): 0.125844
Internal energy at 0 K (Hartree): -363.550263
Internal energy at 298.15 K (Hartree): -363.542732
Enthalpy at 298.15 K (Hartree): -363.541788
Free energy at 298.15 K (Hartree): -363.582978
Heat capacity at 298.15 K (cal/mol K): 28.421
Atomization energy at 0 K (kcal/mol): -1688.196875335
Atomization energy at 298.15 K (kcal/mol): -1697.6929690321
Atomization enthalpy at 298.15 K (kcal/mol): -1706.582889035
Atomization free energy at 298.15 K (kcal/mol): -1579.475293504