Molecule SMILES: N#CCC12CC3C1CN23
Rotational constants A, B, C (GHz): 3.72469, 1.25216, 1.14099
Dipole moment mu (Debye): 5.1086
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1094.2359
Zero-point vibrational energy (Hartree): 0.13679
Internal energy at 0 K (Hartree): -380.785895
Internal energy at 298.15 K (Hartree): -380.778512
Enthalpy at 298.15 K (Hartree): -380.777568
Free energy at 298.15 K (Hartree): -380.818204
Heat capacity at 298.15 K (cal/mol K): 28.474
Atomization energy at 0 K (kcal/mol): -1687.111284765
Atomization energy at 298.15 K (kcal/mol): -1697.588175029
Atomization enthalpy at 298.15 K (kcal/mol): -1707.071091037
Atomization free energy at 298.15 K (kcal/mol): -1571.141346475