Molecule SMILES: N#CCC12CC=CC1N2
Rotational constants A, B, C (GHz): 3.99515, 1.13492, 1.00218
Dipole moment mu (Debye): 4.4761
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1176.5723
Zero-point vibrational energy (Hartree): 0.13764
Internal energy at 0 K (Hartree): -380.871823
Internal energy at 298.15 K (Hartree): -380.864093
Enthalpy at 298.15 K (Hartree): -380.863149
Free energy at 298.15 K (Hartree): -380.9045
Heat capacity at 298.15 K (cal/mol K): 29.543
Atomization energy at 0 K (kcal/mol): -1741.031878117
Atomization energy at 298.15 K (kcal/mol): -1751.2910227581
Atomization enthalpy at 298.15 K (kcal/mol): -1760.773938766
Atomization free energy at 298.15 K (kcal/mol): -1625.292863139