Molecule SMILES: N#CC1CC1C1CC1
Rotational constants A, B, C (GHz): 3.56461, 1.42889, 1.14687
Dipole moment mu (Debye): 4.139
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1057.4505
Zero-point vibrational energy (Hartree): 0.142807
Internal energy at 0 K (Hartree): -326.716597
Internal energy at 298.15 K (Hartree): -326.708884
Enthalpy at 298.15 K (Hartree): -326.707939
Free energy at 298.15 K (Hartree): -326.749172
Heat capacity at 298.15 K (cal/mol K): 28.664
Atomization energy at 0 K (kcal/mol): -1696.078388375
Atomization energy at 298.15 K (kcal/mol): -1706.348200669
Atomization enthalpy at 298.15 K (kcal/mol): -1715.831116677
Atomization free energy at 298.15 K (kcal/mol): -1583.025111917