Molecule SMILES: N#CC12CC(C1)C1CC21
Rotational constants A, B, C (GHz): 3.17625, 1.51497, 1.28091
Dipole moment mu (Debye): 4.364
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1017.2308
Zero-point vibrational energy (Hartree): 0.15085
Internal energy at 0 K (Hartree): -364.791214
Internal energy at 298.15 K (Hartree): -364.784415
Enthalpy at 298.15 K (Hartree): -364.783471
Free energy at 298.15 K (Hartree): -364.822202
Heat capacity at 298.15 K (cal/mol K): 28.38
Atomization energy at 0 K (kcal/mol): -1839.05317648
Atomization energy at 298.15 K (kcal/mol): -1850.7857122531
Atomization enthalpy at 298.15 K (kcal/mol): -1860.861624266
Atomization free energy at 298.15 K (kcal/mol): -1715.876924834