Molecule SMILES: CC1N2CCCC12C#C
Rotational constants A, B, C (GHz): 2.55877, 1.42552, 1.20101
Dipole moment mu (Debye): 1.9132
Isotropic polarizability alpha (Bohr^3): 85.87
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1141.8894
Zero-point vibrational energy (Hartree): 0.170835
Internal energy at 0 K (Hartree): -365.965147
Internal energy at 298.15 K (Hartree): -365.956242
Enthalpy at 298.15 K (Hartree): -365.955298
Free energy at 298.15 K (Hartree): -365.998467
Heat capacity at 298.15 K (cal/mol K): 34.156
Atomization energy at 0 K (kcal/mol): -1947.855079463
Atomization energy at 298.15 K (kcal/mol): -1960.04318677
Atomization enthalpy at 298.15 K (kcal/mol): -1971.305090793
Atomization free energy at 298.15 K (kcal/mol): -1812.771217033