Molecule SMILES: CC12CC(C1)N1CC21
Rotational constants A, B, C (GHz): 3.44246, 2.30308, 1.89627
Dipole moment mu (Debye): 1.5718
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.092
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 799.8894
Zero-point vibrational energy (Hartree): 0.16785
Internal energy at 0 K (Hartree): -327.875144
Internal energy at 298.15 K (Hartree): -327.868666
Enthalpy at 298.15 K (Hartree): -327.867722
Free energy at 298.15 K (Hartree): -327.905153
Heat capacity at 298.15 K (cal/mol K): 27.447
Atomization energy at 0 K (kcal/mol): -1795.225437884
Atomization energy at 298.15 K (kcal/mol): -1808.0473292811
Atomization enthalpy at 298.15 K (kcal/mol): -1818.716864808
Atomization free energy at 298.15 K (kcal/mol): -1667.1910115601