Molecule SMILES: CN1C2CC3(C)OC2C13
Rotational constants A, B, C (GHz): 3.37018, 1.44969, 1.40235
Dipole moment mu (Debye): 0.9239
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1040.958
Zero-point vibrational energy (Hartree): 0.171329
Internal energy at 0 K (Hartree): -403.090987
Internal energy at 298.15 K (Hartree): -403.083286
Enthalpy at 298.15 K (Hartree): -403.082342
Free energy at 298.15 K (Hartree): -403.122566
Heat capacity at 298.15 K (cal/mol K): 31.423
Atomization energy at 0 K (kcal/mol): -1890.14495926
Atomization energy at 298.15 K (kcal/mol): -1903.087959894
Atomization enthalpy at 298.15 K (kcal/mol): -1914.349863917
Atomization free energy at 298.15 K (kcal/mol): -1753.712579989