Molecule SMILES: N#CC12CC3C(CC13)C2
Rotational constants A, B, C (GHz): 3.39089, 1.4653, 1.3672
Dipole moment mu (Debye): 4.4412
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2912
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 995.4305
Zero-point vibrational energy (Hartree): 0.15101
Internal energy at 0 K (Hartree): -364.801361
Internal energy at 298.15 K (Hartree): -364.794704
Enthalpy at 298.15 K (Hartree): -364.79376
Free energy at 298.15 K (Hartree): -364.832245
Heat capacity at 298.15 K (cal/mol K): 27.694
Atomization energy at 0 K (kcal/mol): -1845.420510303
Atomization energy at 298.15 K (kcal/mol): -1857.2421523541
Atomization enthalpy at 298.15 K (kcal/mol): -1867.318064367
Atomization free energy at 298.15 K (kcal/mol): -1722.178997721