Molecule SMILES: N#CCC1C2CC3C2N13
Rotational constants A, B, C (GHz): 4.37454, 1.09254, 1.03184
Dipole moment mu (Debye): 5.6017
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1168.7317
Zero-point vibrational energy (Hartree): 0.137592
Internal energy at 0 K (Hartree): -380.81387
Internal energy at 298.15 K (Hartree): -380.806569
Enthalpy at 298.15 K (Hartree): -380.805625
Free energy at 298.15 K (Hartree): -380.846274
Heat capacity at 298.15 K (cal/mol K): 28.104
Atomization energy at 0 K (kcal/mol): -1704.66584904
Atomization energy at 298.15 K (kcal/mol): -1715.1941950421
Atomization enthalpy at 298.15 K (kcal/mol): -1724.67711105
Atomization free energy at 298.15 K (kcal/mol): -1588.755524105