Molecule SMILES: N#CCC12CC3CC1C23
Rotational constants A, B, C (GHz): 3.83594, 1.1193, 1.10554
Dipole moment mu (Debye): 4.1771
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1160.3141
Zero-point vibrational energy (Hartree): 0.14908
Internal energy at 0 K (Hartree): -364.778719
Internal energy at 298.15 K (Hartree): -364.771205
Enthalpy at 298.15 K (Hartree): -364.77026
Free energy at 298.15 K (Hartree): -364.811224
Heat capacity at 298.15 K (cal/mol K): 29.303
Atomization energy at 0 K (kcal/mol): -1831.212451525
Atomization energy at 298.15 K (kcal/mol): -1842.4963183631
Atomization enthalpy at 298.15 K (kcal/mol): -1852.571602867
Atomization free energy at 298.15 K (kcal/mol): -1708.988131032