Molecule SMILES: N#CCN1CC1C1CN1
Rotational constants A, B, C (GHz): 2.54323, 1.19522, 1.00736
Dipole moment mu (Debye): 3.6496
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1234.59
Zero-point vibrational energy (Hartree): 0.148049
Internal energy at 0 K (Hartree): -398.07033
Internal energy at 298.15 K (Hartree): -398.061567
Enthalpy at 298.15 K (Hartree): -398.060623
Free energy at 298.15 K (Hartree): -398.104701
Heat capacity at 298.15 K (cal/mol K): 31.746
Atomization energy at 0 K (kcal/mol): -1716.650015922
Atomization energy at 298.15 K (kcal/mol): -1727.1488690011
Atomization enthalpy at 298.15 K (kcal/mol): -1737.224781014
Atomization free energy at 298.15 K (kcal/mol): -1594.980413385