Molecule SMILES: N#CC1CC2CCC12
Rotational constants A, B, C (GHz): 3.94502, 1.69283, 1.44947
Dipole moment mu (Debye): 4.1561
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2889
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 899.2023
Zero-point vibrational energy (Hartree): 0.14414
Internal energy at 0 K (Hartree): -326.717738
Internal energy at 298.15 K (Hartree): -326.710739
Enthalpy at 298.15 K (Hartree): -326.709795
Free energy at 298.15 K (Hartree): -326.749411
Heat capacity at 298.15 K (cal/mol K): 26.629
Atomization energy at 0 K (kcal/mol): -1696.794376144
Atomization energy at 298.15 K (kcal/mol): -1707.512229864
Atomization enthalpy at 298.15 K (kcal/mol): -1716.995773381
Atomization free energy at 298.15 K (kcal/mol): -1583.175086568