Molecule SMILES: N#CC1C2CC3(CC3)C12
Rotational constants A, B, C (GHz): 2.74382, 1.52315, 1.22371
Dipole moment mu (Debye): 4.166
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1062.2593
Zero-point vibrational energy (Hartree): 0.148476
Internal energy at 0 K (Hartree): -364.783071
Internal energy at 298.15 K (Hartree): -364.775315
Enthalpy at 298.15 K (Hartree): -364.774371
Free energy at 298.15 K (Hartree): -364.815319
Heat capacity at 298.15 K (cal/mol K): 30.408
Atomization energy at 0 K (kcal/mol): -1833.943370693
Atomization energy at 298.15 K (kcal/mol): -1845.075380353
Atomization enthalpy at 298.15 K (kcal/mol): -1855.151292366
Atomization free energy at 298.15 K (kcal/mol): -1711.557780387