Molecule SMILES: C#CCC12CC3C(C1)N23
Rotational constants A, B, C (GHz): 4.18696, 1.15909, 1.12169
Dipole moment mu (Debye): 1.3446
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1134.6378
Zero-point vibrational energy (Hartree): 0.14781
Internal energy at 0 K (Hartree): -364.723006
Internal energy at 298.15 K (Hartree): -364.715255
Enthalpy at 298.15 K (Hartree): -364.714311
Free energy at 298.15 K (Hartree): -364.755525
Heat capacity at 298.15 K (cal/mol K): 30.508
Atomization energy at 0 K (kcal/mol): -1796.2520426081
Atomization energy at 298.15 K (kcal/mol): -1807.3871898131
Atomization enthalpy at 298.15 K (kcal/mol): -1817.463101826
Atomization free energy at 298.15 K (kcal/mol): -1674.0365072411