Molecule SMILES: N#CC12CCC3CC1N23
Rotational constants A, B, C (GHz): 3.53325, 1.49728, 1.25194
Dipole moment mu (Debye): 5.2451
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1007.1745
Zero-point vibrational energy (Hartree): 0.138919
Internal energy at 0 K (Hartree): -380.856934
Internal energy at 298.15 K (Hartree): -380.850007
Enthalpy at 298.15 K (Hartree): -380.849063
Free energy at 298.15 K (Hartree): -380.888141
Heat capacity at 298.15 K (cal/mol K): 27.655
Atomization energy at 0 K (kcal/mol): -1731.6888966161
Atomization energy at 298.15 K (kcal/mol): -1742.4519309841
Atomization enthalpy at 298.15 K (kcal/mol): -1751.934846992
Atomization free energy at 298.15 K (kcal/mol): -1615.0274434081