Molecule SMILES: N#CC1(CCC1)C1CN1
Rotational constants A, B, C (GHz): 2.00605, 1.6995, 1.12771
Dipole moment mu (Debye): 3.4394
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1134.2955
Zero-point vibrational energy (Hartree): 0.160399
Internal energy at 0 K (Hartree): -382.043261
Internal energy at 298.15 K (Hartree): -382.034725
Enthalpy at 298.15 K (Hartree): -382.033781
Free energy at 298.15 K (Hartree): -382.076701
Heat capacity at 298.15 K (cal/mol K): 32.119
Atomization energy at 0 K (kcal/mol): -1848.268146145
Atomization energy at 298.15 K (kcal/mol): -1859.79862402
Atomization enthalpy at 298.15 K (kcal/mol): -1870.467532038
Atomization free energy at 298.15 K (kcal/mol): -1719.6369587621