Molecule SMILES: N#CC12CC(C1)CN2
Rotational constants A, B, C (GHz): 4.57245, 1.72117, 1.5662
Dipole moment mu (Debye): 4.5987
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 841.1648
Zero-point vibrational energy (Hartree): 0.133952
Internal energy at 0 K (Hartree): -342.773134
Internal energy at 298.15 K (Hartree): -342.766789
Enthalpy at 298.15 K (Hartree): -342.765845
Free energy at 298.15 K (Hartree): -342.80343
Heat capacity at 298.15 K (cal/mol K): 25.379
Atomization energy at 0 K (kcal/mol): -1582.951693364
Atomization energy at 298.15 K (kcal/mol): -1593.1907577171
Atomization enthalpy at 298.15 K (kcal/mol): -1602.081305229
Atomization free energy at 298.15 K (kcal/mol): -1474.845697862