Molecule SMILES: N#CC1C2CC2C11CC1
Rotational constants A, B, C (GHz): 2.21649, 1.76533, 1.21678
Dipole moment mu (Debye): 4.2057
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1063.9709
Zero-point vibrational energy (Hartree): 0.148384
Internal energy at 0 K (Hartree): -364.782752
Internal energy at 298.15 K (Hartree): -364.774938
Enthalpy at 298.15 K (Hartree): -364.773993
Free energy at 298.15 K (Hartree): -364.815097
Heat capacity at 298.15 K (cal/mol K): 30.521
Atomization energy at 0 K (kcal/mol): -1833.743195322
Atomization energy at 298.15 K (kcal/mol): -1844.8388094601
Atomization enthalpy at 298.15 K (kcal/mol): -1854.914093964
Atomization free energy at 298.15 K (kcal/mol): -1711.418473389