Molecule SMILES: N#CC1CC2CC12
Rotational constants A, B, C (GHz): 5.79725, 2.15287, 1.90379
Dipole moment mu (Debye): 4.267
Isotropic polarizability alpha (Bohr^3): 60.9
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 687.5431
Zero-point vibrational energy (Hartree): 0.115116
Internal energy at 0 K (Hartree): -287.425634
Internal energy at 298.15 K (Hartree): -287.419648
Enthalpy at 298.15 K (Hartree): -287.418704
Free energy at 298.15 K (Hartree): -287.455431
Heat capacity at 298.15 K (cal/mol K): 22.59
Atomization energy at 0 K (kcal/mol): -1417.68715807
Atomization energy at 298.15 K (kcal/mol): -1426.374392666
Atomization enthalpy at 298.15 K (kcal/mol): -1434.079575677
Atomization free energy at 298.15 K (kcal/mol): -1325.388741787