Molecule SMILES: N#CCCC1C2CCN12
Rotational constants A, B, C (GHz): 4.32446, 0.80396, 0.77806
Dipole moment mu (Debye): 3.5965
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1491.9699
Zero-point vibrational energy (Hartree): 0.160458
Internal energy at 0 K (Hartree): -382.037425
Internal energy at 298.15 K (Hartree): -382.02896
Enthalpy at 298.15 K (Hartree): -382.028015
Free energy at 298.15 K (Hartree): -382.071443
Heat capacity at 298.15 K (cal/mol K): 31.415
Atomization energy at 0 K (kcal/mol): -1844.606003621
Atomization energy at 298.15 K (kcal/mol): -1856.181034635
Atomization enthalpy at 298.15 K (kcal/mol): -1866.849315144
Atomization free energy at 298.15 K (kcal/mol): -1716.33751644