Molecule SMILES: N#CCCN1C2CCC12
Rotational constants A, B, C (GHz): 4.35263, 0.80551, 0.78003
Dipole moment mu (Debye): 4.3843
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1494.1549
Zero-point vibrational energy (Hartree): 0.160026
Internal energy at 0 K (Hartree): -382.037045
Internal energy at 298.15 K (Hartree): -382.028563
Enthalpy at 298.15 K (Hartree): -382.027618
Free energy at 298.15 K (Hartree): -382.071238
Heat capacity at 298.15 K (cal/mol K): 31.452
Atomization energy at 0 K (kcal/mol): -1844.367550201
Atomization energy at 298.15 K (kcal/mol): -1855.931913562
Atomization enthalpy at 298.15 K (kcal/mol): -1866.600194071
Atomization free energy at 298.15 K (kcal/mol): -1716.208877095