Molecule SMILES: CC1OC2CN3CC3C12
Rotational constants A, B, C (GHz): 2.88516, 1.68947, 1.37166
Dipole moment mu (Debye): 1.663
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1009.2378
Zero-point vibrational energy (Hartree): 0.173142
Internal energy at 0 K (Hartree): -403.112571
Internal energy at 298.15 K (Hartree): -403.105124
Enthalpy at 298.15 K (Hartree): -403.10418
Free energy at 298.15 K (Hartree): -403.14412
Heat capacity at 298.15 K (cal/mol K): 30.184
Atomization energy at 0 K (kcal/mol): -1903.6891135161
Atomization energy at 298.15 K (kcal/mol): -1916.791501436
Atomization enthalpy at 298.15 K (kcal/mol): -1928.053405459
Atomization free energy at 298.15 K (kcal/mol): -1767.237908975