Molecule SMILES: N#CC12CC1C1(CN1)C2
Rotational constants A, B, C (GHz): 4.29009, 1.09065, 1.00631
Dipole moment mu (Debye): 3.8368
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1187.8915
Zero-point vibrational energy (Hartree): 0.137194
Internal energy at 0 K (Hartree): -380.82952
Internal energy at 298.15 K (Hartree): -380.821846
Enthalpy at 298.15 K (Hartree): -380.820902
Free energy at 298.15 K (Hartree): -380.861713
Heat capacity at 298.15 K (cal/mol K): 29.863
Atomization energy at 0 K (kcal/mol): -1714.48636489
Atomization energy at 298.15 K (kcal/mol): -1724.7806500351
Atomization enthalpy at 298.15 K (kcal/mol): -1734.263566043
Atomization free energy at 298.15 K (kcal/mol): -1598.443635556