Molecule SMILES: CN1C2CC3COC3C12
Rotational constants A, B, C (GHz): 2.58712, 1.77614, 1.54298
Dipole moment mu (Debye): 2.2248
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 970.2917
Zero-point vibrational energy (Hartree): 0.173158
Internal energy at 0 K (Hartree): -403.097585
Internal energy at 298.15 K (Hartree): -403.090065
Enthalpy at 298.15 K (Hartree): -403.089121
Free energy at 298.15 K (Hartree): -403.129323
Heat capacity at 298.15 K (cal/mol K): 30.025
Atomization energy at 0 K (kcal/mol): -1894.285263642
Atomization energy at 298.15 K (kcal/mol): -1907.341843405
Atomization enthalpy at 298.15 K (kcal/mol): -1918.603747428
Atomization free energy at 298.15 K (kcal/mol): -1757.952658302