Molecule SMILES: N#CCC1C2C3CN3C12
Rotational constants A, B, C (GHz): 4.6384, 0.96522, 0.9062
Dipole moment mu (Debye): 2.9546
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1274.9634
Zero-point vibrational energy (Hartree): 0.136864
Internal energy at 0 K (Hartree): -380.779562
Internal energy at 298.15 K (Hartree): -380.771929
Enthalpy at 298.15 K (Hartree): -380.770985
Free energy at 298.15 K (Hartree): -380.812303
Heat capacity at 298.15 K (cal/mol K): 29.281
Atomization energy at 0 K (kcal/mol): -1683.137270268
Atomization energy at 298.15 K (kcal/mol): -1693.4572832821
Atomization enthalpy at 298.15 K (kcal/mol): -1702.94019929
Atomization free energy at 298.15 K (kcal/mol): -1567.438415866