Molecule SMILES: CC1CC1C12CN(C1)C2
Rotational constants A, B, C (GHz): 3.24651, 1.19269, 1.0725
Dipole moment mu (Debye): 2.0847
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1235.9846
Zero-point vibrational energy (Hartree): 0.195513
Internal energy at 0 K (Hartree): -367.120045
Internal energy at 298.15 K (Hartree): -367.111654
Enthalpy at 298.15 K (Hartree): -367.11071
Free energy at 298.15 K (Hartree): -367.153675
Heat capacity at 298.15 K (cal/mol K): 32.994
Atomization energy at 0 K (kcal/mol): -2044.7123486311
Atomization energy at 298.15 K (kcal/mol): -2059.0001010521
Atomization enthalpy at 298.15 K (kcal/mol): -2071.447997085
Atomization free energy at 298.15 K (kcal/mol): -1896.4520522191