Molecule SMILES: N#CC1CC2CCC1C2
Rotational constants A, B, C (GHz): 2.98467, 1.41388, 1.32092
Dipole moment mu (Debye): 4.2044
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.3011
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 1057.9672
Zero-point vibrational energy (Hartree): 0.175455
Internal energy at 0 K (Hartree): -366.058588
Internal energy at 298.15 K (Hartree): -366.051265
Enthalpy at 298.15 K (Hartree): -366.050321
Free energy at 298.15 K (Hartree): -366.090423
Heat capacity at 298.15 K (cal/mol K): 29.59
Atomization energy at 0 K (kcal/mol): -2006.490147932
Atomization energy at 298.15 K (kcal/mol): -2019.6709744771
Atomization enthalpy at 298.15 K (kcal/mol): -2030.9328785
Atomization free energy at 298.15 K (kcal/mol): -1870.474434637