Molecule SMILES: N#CC1C2CC2N2CC12
Rotational constants A, B, C (GHz): 2.82384, 1.65797, 1.33134
Dipole moment mu (Debye): 2.8993
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 979.101
Zero-point vibrational energy (Hartree): 0.13841
Internal energy at 0 K (Hartree): -380.840189
Internal energy at 298.15 K (Hartree): -380.833112
Enthalpy at 298.15 K (Hartree): -380.832168
Free energy at 298.15 K (Hartree): -380.871721
Heat capacity at 298.15 K (cal/mol K): 28.164
Atomization energy at 0 K (kcal/mol): -1721.181258411
Atomization energy at 298.15 K (kcal/mol): -1731.8501664291
Atomization enthalpy at 298.15 K (kcal/mol): -1741.333082437
Atomization free energy at 298.15 K (kcal/mol): -1604.723745628