Molecule SMILES: N#CC12CCC1CO2
Rotational constants A, B, C (GHz): 3.55917, 1.94413, 1.57054
Dipole moment mu (Debye): 4.5863
Isotropic polarizability alpha (Bohr^3): 65.39
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 832.8172
Zero-point vibrational energy (Hartree): 0.119699
Internal energy at 0 K (Hartree): -362.639043
Internal energy at 298.15 K (Hartree): -362.632178
Enthalpy at 298.15 K (Hartree): -362.631233
Free energy at 298.15 K (Hartree): -362.670332
Heat capacity at 298.15 K (cal/mol K): 25.587
Atomization energy at 0 K (kcal/mol): -1511.07932254
Atomization energy at 298.15 K (kcal/mol): -1520.1035294691
Atomization enthalpy at 298.15 K (kcal/mol): -1528.400453467
Atomization free energy at 298.15 K (kcal/mol): -1410.334007608