Molecule SMILES: CCC12CC1C1(C)NC21
Rotational constants A, B, C (GHz): 3.33033, 1.11258, 1.07768
Dipole moment mu (Debye): 1.7504
Isotropic polarizability alpha (Bohr^3): 86.7
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1287.7671
Zero-point vibrational energy (Hartree): 0.193276
Internal energy at 0 K (Hartree): -367.140487
Internal energy at 298.15 K (Hartree): -367.131399
Enthalpy at 298.15 K (Hartree): -367.130455
Free energy at 298.15 K (Hartree): -367.173947
Heat capacity at 298.15 K (cal/mol K): 35.672
Atomization energy at 0 K (kcal/mol): -2057.5398876091
Atomization energy at 298.15 K (kcal/mol): -2071.3902662571
Atomization enthalpy at 298.15 K (kcal/mol): -2083.83816229
Atomization free energy at 298.15 K (kcal/mol): -1909.1729146671