Molecule SMILES: CN1C2CCC12C1CN1
Rotational constants A, B, C (GHz): 2.90351, 1.33593, 1.16451
Dipole moment mu (Debye): 2.537
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1165.1336
Zero-point vibrational energy (Hartree): 0.183603
Internal energy at 0 K (Hartree): -383.1964
Internal energy at 298.15 K (Hartree): -383.187814
Enthalpy at 298.15 K (Hartree): -383.18687
Free energy at 298.15 K (Hartree): -383.22961
Heat capacity at 298.15 K (cal/mol K): 33.051
Atomization energy at 0 K (kcal/mol): -1944.021626982
Atomization energy at 298.15 K (kcal/mol): -1957.2978348951
Atomization enthalpy at 298.15 K (kcal/mol): -1969.152734923
Atomization free energy at 298.15 K (kcal/mol): -1801.875150757