Molecule SMILES: N#CCC12C3C4C3N1C24
Rotational constants A, B, C (GHz): 4.54771, 1.18111, 1.11693
Dipole moment mu (Debye): 2.9829
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1077.2307
Zero-point vibrational energy (Hartree): 0.11274
Internal energy at 0 K (Hartree): -379.557693
Internal energy at 298.15 K (Hartree): -379.550656
Enthalpy at 298.15 K (Hartree): -379.549712
Free energy at 298.15 K (Hartree): -379.589772
Heat capacity at 298.15 K (cal/mol K): 26.868
Atomization energy at 0 K (kcal/mol): -1544.255095861
Atomization energy at 298.15 K (kcal/mol): -1553.1719987511
Atomization enthalpy at 298.15 K (kcal/mol): -1561.468922749
Atomization free energy at 298.15 K (kcal/mol): -1441.511792273