Molecule SMILES: N#CCC1C2C3NC3C12
Rotational constants A, B, C (GHz): 4.5097, 0.99733, 0.92785
Dipole moment mu (Debye): 6.0325
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1253.6172
Zero-point vibrational energy (Hartree): 0.136712
Internal energy at 0 K (Hartree): -380.787146
Internal energy at 298.15 K (Hartree): -380.779466
Enthalpy at 298.15 K (Hartree): -380.778522
Free energy at 298.15 K (Hartree): -380.820559
Heat capacity at 298.15 K (cal/mol K): 29.494
Atomization energy at 0 K (kcal/mol): -1687.896298524
Atomization energy at 298.15 K (kcal/mol): -1698.1868186151
Atomization enthalpy at 298.15 K (kcal/mol): -1707.669734623
Atomization free energy at 298.15 K (kcal/mol): -1572.61913017