Molecule SMILES: N#CC1C2CCCCN12
Rotational constants A, B, C (GHz): 2.37218, 1.51578, 1.46352
Dipole moment mu (Debye): 3.0566
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1033.9816
Zero-point vibrational energy (Hartree): 0.162216
Internal energy at 0 K (Hartree): -382.070244
Internal energy at 298.15 K (Hartree): -382.06245
Enthalpy at 298.15 K (Hartree): -382.061505
Free energy at 298.15 K (Hartree): -382.102507
Heat capacity at 298.15 K (cal/mol K): 30.383
Atomization energy at 0 K (kcal/mol): -1865.200221492
Atomization energy at 298.15 K (kcal/mol): -1877.1963110451
Atomization enthalpy at 298.15 K (kcal/mol): -1887.864591554
Atomization free energy at 298.15 K (kcal/mol): -1735.830456016