Molecule SMILES: N#CC1NCCC11CN1
Rotational constants A, B, C (GHz): 2.13001, 1.73719, 1.19231
Dipole moment mu (Debye): 3.4361
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1076.8626
Zero-point vibrational energy (Hartree): 0.150295
Internal energy at 0 K (Hartree): -398.109451
Internal energy at 298.15 K (Hartree): -398.101376
Enthalpy at 298.15 K (Hartree): -398.100432
Free energy at 298.15 K (Hartree): -398.14293
Heat capacity at 298.15 K (cal/mol K): 30.515
Atomization energy at 0 K (kcal/mol): -1741.198795511
Atomization energy at 298.15 K (kcal/mol): -1752.1293747821
Atomization enthalpy at 298.15 K (kcal/mol): -1762.205286795
Atomization free energy at 298.15 K (kcal/mol): -1618.969454946