Molecule SMILES: N#CC12CC(CCC1)N2
Rotational constants A, B, C (GHz): 3.40668, 1.36448, 1.17114
Dipole moment mu (Debye): 5.033
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1088.0626
Zero-point vibrational energy (Hartree): 0.163062
Internal energy at 0 K (Hartree): -382.076903
Internal energy at 298.15 K (Hartree): -382.069445
Enthalpy at 298.15 K (Hartree): -382.068501
Free energy at 298.15 K (Hartree): -382.108579
Heat capacity at 298.15 K (cal/mol K): 29.975
Atomization energy at 0 K (kcal/mol): -1869.378803923
Atomization energy at 298.15 K (kcal/mol): -1881.5857365
Atomization enthalpy at 298.15 K (kcal/mol): -1892.254644518
Atomization free energy at 298.15 K (kcal/mol): -1739.6406906641