Molecule SMILES: N#CC1CCN2CC12
Rotational constants A, B, C (GHz): 4.29132, 1.67926, 1.39707
Dipole moment mu (Debye): 3.0388
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 887.4685
Zero-point vibrational energy (Hartree): 0.133273
Internal energy at 0 K (Hartree): -342.782212
Internal energy at 298.15 K (Hartree): -342.775493
Enthalpy at 298.15 K (Hartree): -342.774549
Free energy at 298.15 K (Hartree): -342.813174
Heat capacity at 298.15 K (cal/mol K): 25.757
Atomization energy at 0 K (kcal/mol): -1588.648220066
Atomization energy at 298.15 K (kcal/mol): -1598.652596053
Atomization enthalpy at 298.15 K (kcal/mol): -1607.543143565
Atomization free energy at 298.15 K (kcal/mol): -1480.960145558