Molecule SMILES: N#CC12CCC1CC2
Rotational constants A, B, C (GHz): 3.3571, 1.8887, 1.52291
Dipole moment mu (Debye): 4.254
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2831
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 880.8067
Zero-point vibrational energy (Hartree): 0.143793
Internal energy at 0 K (Hartree): -326.721559
Internal energy at 298.15 K (Hartree): -326.714341
Enthalpy at 298.15 K (Hartree): -326.713397
Free energy at 298.15 K (Hartree): -326.75407
Heat capacity at 298.15 K (cal/mol K): 27.133
Atomization energy at 0 K (kcal/mol): -1699.192088033
Atomization energy at 298.15 K (kcal/mol): -1709.772517282
Atomization enthalpy at 298.15 K (kcal/mol): -1719.256060799
Atomization free energy at 298.15 K (kcal/mol): -1586.098650999