Molecule SMILES: N#CCC1C2C3CC3N12
Rotational constants A, B, C (GHz): 4.55056, 0.99069, 0.9205
Dipole moment mu (Debye): 4.6977
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1262.1394
Zero-point vibrational energy (Hartree): 0.136634
Internal energy at 0 K (Hartree): -380.777914
Internal energy at 298.15 K (Hartree): -380.77025
Enthalpy at 298.15 K (Hartree): -380.769306
Free energy at 298.15 K (Hartree): -380.810733
Heat capacity at 298.15 K (cal/mol K): 29.45
Atomization energy at 0 K (kcal/mol): -1682.103135436
Atomization energy at 298.15 K (kcal/mol): -1692.403695671
Atomization enthalpy at 298.15 K (kcal/mol): -1701.886611679
Atomization free energy at 298.15 K (kcal/mol): -1566.4532267361