Molecule SMILES: N#CC12CCC1=CCN2
Rotational constants A, B, C (GHz): 2.32163, 1.8311, 1.3168
Dipole moment mu (Debye): 3.5706
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1007.3521
Zero-point vibrational energy (Hartree): 0.137974
Internal energy at 0 K (Hartree): -380.853539
Internal energy at 298.15 K (Hartree): -380.84597
Enthalpy at 298.15 K (Hartree): -380.845026
Free energy at 298.15 K (Hartree): -380.885513
Heat capacity at 298.15 K (cal/mol K): 29.41
Atomization energy at 0 K (kcal/mol): -1729.558503561
Atomization energy at 298.15 K (kcal/mol): -1739.9186771511
Atomization enthalpy at 298.15 K (kcal/mol): -1749.401593159
Atomization free energy at 298.15 K (kcal/mol): -1613.378349756