Molecule SMILES: CN1C2CC3(COC3)C12
Rotational constants A, B, C (GHz): 3.31649, 1.32529, 1.1585
Dipole moment mu (Debye): 1.4129
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1121.7224
Zero-point vibrational energy (Hartree): 0.171075
Internal energy at 0 K (Hartree): -403.069388
Internal energy at 298.15 K (Hartree): -403.061183
Enthalpy at 298.15 K (Hartree): -403.060239
Free energy at 298.15 K (Hartree): -403.10236
Heat capacity at 298.15 K (cal/mol K): 31.426
Atomization energy at 0 K (kcal/mol): -1876.591392369
Atomization energy at 298.15 K (kcal/mol): -1889.2181284671
Atomization enthalpy at 298.15 K (kcal/mol): -1900.48003249
Atomization free energy at 298.15 K (kcal/mol): -1741.033133135