Molecule SMILES: C1CC1Cc2n[nH]nn2
Rotational constants A, B, C (GHz): 4.88401, 0.91481, 0.87267
Dipole moment mu (Debye): 1.9977
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2817
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1345.598
Zero-point vibrational energy (Hartree): 0.138216
Internal energy at 0 K (Hartree): -414.164255
Internal energy at 298.15 K (Hartree): -414.156424
Enthalpy at 298.15 K (Hartree): -414.155479
Free energy at 298.15 K (Hartree): -414.198339
Heat capacity at 298.15 K (cal/mol K): 28.421
Atomization energy at 0 K (kcal/mol): -1626.9846274031
Atomization energy at 298.15 K (kcal/mol): -1637.1791386171
Atomization enthalpy at 298.15 K (kcal/mol): -1646.6614271161
Atomization free energy at 298.15 K (kcal/mol): -1511.51230375