Molecule SMILES: N#CC12CCC3CC1C23
Rotational constants A, B, C (GHz): 3.46216, 1.46516, 1.23112
Dipole moment mu (Debye): 4.5652
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1034.0346
Zero-point vibrational energy (Hartree): 0.150779
Internal energy at 0 K (Hartree): -364.815633
Internal energy at 298.15 K (Hartree): -364.808627
Enthalpy at 298.15 K (Hartree): -364.807683
Free energy at 298.15 K (Hartree): -364.846877
Heat capacity at 298.15 K (cal/mol K): 28.402
Atomization energy at 0 K (kcal/mol): -1854.376318751
Atomization energy at 298.15 K (kcal/mol): -1865.9789601611
Atomization enthalpy at 298.15 K (kcal/mol): -1876.054872174
Atomization free energy at 298.15 K (kcal/mol): -1731.360709409