Molecule SMILES: C#CC1N2CCC12C#C
Rotational constants A, B, C (GHz): 3.07006, 1.29334, 1.09606
Dipole moment mu (Debye): 1.5697
Isotropic polarizability alpha (Bohr^3): 84.25
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1127.4958
Zero-point vibrational energy (Hartree): 0.122427
Internal energy at 0 K (Hartree): -363.495053
Internal energy at 298.15 K (Hartree): -363.486731
Enthalpy at 298.15 K (Hartree): -363.485787
Free energy at 298.15 K (Hartree): -363.527683
Heat capacity at 298.15 K (cal/mol K): 32.157
Atomization energy at 0 K (kcal/mol): -1653.552103445
Atomization energy at 298.15 K (kcal/mol): -1662.5518375231
Atomization enthalpy at 298.15 K (kcal/mol): -1671.441757526
Atomization free energy at 298.15 K (kcal/mol): -1544.777183349