Molecule SMILES: N#CC12C3CC4C(C13)N24
Rotational constants A, B, C (GHz): 3.91886, 1.50175, 1.40318
Dipole moment mu (Debye): 5.419
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 928.4257
Zero-point vibrational energy (Hartree): 0.11514
Internal energy at 0 K (Hartree): -379.627834
Internal energy at 298.15 K (Hartree): -379.621586
Enthalpy at 298.15 K (Hartree): -379.620641
Free energy at 298.15 K (Hartree): -379.658428
Heat capacity at 298.15 K (cal/mol K): 25.325
Atomization energy at 0 K (kcal/mol): -1588.26920463
Atomization energy at 298.15 K (kcal/mol): -1597.681212121
Atomization enthalpy at 298.15 K (kcal/mol): -1605.97750861
Atomization free energy at 298.15 K (kcal/mol): -1484.594050177