Molecule SMILES: N#CCC1CC11CCC1
Rotational constants A, B, C (GHz): 5.0175, 0.79638, 0.75957
Dipole moment mu (Debye): 4.3774
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1525.8465
Zero-point vibrational energy (Hartree): 0.171127
Internal energy at 0 K (Hartree): -366.006057
Internal energy at 298.15 K (Hartree): -365.997123
Enthalpy at 298.15 K (Hartree): -365.996179
Free energy at 298.15 K (Hartree): -366.040588
Heat capacity at 298.15 K (cal/mol K): 33.099
Atomization energy at 0 K (kcal/mol): -1973.526472653
Atomization energy at 298.15 K (kcal/mol): -1985.696382199
Atomization enthalpy at 298.15 K (kcal/mol): -1996.958286222
Atomization free energy at 298.15 K (kcal/mol): -1839.202523622