Molecule SMILES: CCC1N2CCC12C#C
Rotational constants A, B, C (GHz): 2.93728, 1.16187, 0.9705
Dipole moment mu (Debye): 1.7968
Isotropic polarizability alpha (Bohr^3): 87.59
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1299.1803
Zero-point vibrational energy (Hartree): 0.16981
Internal energy at 0 K (Hartree): -365.937068
Internal energy at 298.15 K (Hartree): -365.92792
Enthalpy at 298.15 K (Hartree): -365.926976
Free energy at 298.15 K (Hartree): -365.970909
Heat capacity at 298.15 K (cal/mol K): 34.863
Atomization energy at 0 K (kcal/mol): -1930.235254252
Atomization energy at 298.15 K (kcal/mol): -1942.270876872
Atomization enthalpy at 298.15 K (kcal/mol): -1953.532780895
Atomization free energy at 298.15 K (kcal/mol): -1795.478324011