Molecule SMILES: CCn1cnc(n1)C
Rotational constants A, B, C (GHz): 4.89259, 1.39476, 1.17257
Dipole moment mu (Debye): 2.746
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1059.7664
Zero-point vibrational energy (Hartree): 0.14347
Internal energy at 0 K (Hartree): -360.086016
Internal energy at 298.15 K (Hartree): -360.077937
Enthalpy at 298.15 K (Hartree): -360.076993
Free energy at 298.15 K (Hartree): -360.119173
Heat capacity at 298.15 K (cal/mol K): 28.437
Atomization energy at 0 K (kcal/mol): -1630.341173044
Atomization energy at 298.15 K (kcal/mol): -1640.380062026
Atomization enthalpy at 298.15 K (kcal/mol): -1649.863605543
Atomization free energy at 298.15 K (kcal/mol): -1517.036892986