Molecule SMILES: N#CC1CC11C2CC1C2
Rotational constants A, B, C (GHz): 3.50361, 1.2636, 1.11103
Dipole moment mu (Debye): 4.3892
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1126.0054
Zero-point vibrational energy (Hartree): 0.14902
Internal energy at 0 K (Hartree): -364.758525
Internal energy at 298.15 K (Hartree): -364.751077
Enthalpy at 298.15 K (Hartree): -364.750132
Free energy at 298.15 K (Hartree): -364.790548
Heat capacity at 298.15 K (cal/mol K): 29.449
Atomization energy at 0 K (kcal/mol): -1818.540534779
Atomization energy at 298.15 K (kcal/mol): -1829.8658172111
Atomization enthalpy at 298.15 K (kcal/mol): -1839.941101715
Atomization free energy at 298.15 K (kcal/mol): -1696.013754948