Molecule SMILES: CCN1C(C)C1(C)C
Rotational constants A, B, C (GHz): 2.26729, 1.73748, 1.3344
Dipole moment mu (Debye): 1.2011
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1112.6069
Zero-point vibrational energy (Hartree): 0.209285
Internal energy at 0 K (Hartree): -330.312389
Internal energy at 298.15 K (Hartree): -330.302164
Enthalpy at 298.15 K (Hartree): -330.30122
Free energy at 298.15 K (Hartree): -330.346812
Heat capacity at 298.15 K (cal/mol K): 37.7
Atomization energy at 0 K (kcal/mol): -2068.915370761
Atomization energy at 298.15 K (kcal/mol): -2082.940196911
Atomization enthalpy at 298.15 K (kcal/mol): -2095.981716458
Atomization free energy at 298.15 K (kcal/mol): -1916.908845619