Molecule SMILES: CC12OC3CC1N1C3C21
Rotational constants A, B, C (GHz): 2.87392, 2.10573, 1.8595
Dipole moment mu (Debye): 0.4936
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 843.1267
Zero-point vibrational energy (Hartree): 0.150327
Internal energy at 0 K (Hartree): -401.918679
Internal energy at 298.15 K (Hartree): -401.912392
Enthalpy at 298.15 K (Hartree): -401.911447
Free energy at 298.15 K (Hartree): -401.948887
Heat capacity at 298.15 K (cal/mol K): 26.971
Atomization energy at 0 K (kcal/mol): -1782.3627584021
Atomization energy at 298.15 K (kcal/mol): -1794.415951274
Atomization enthalpy at 298.15 K (kcal/mol): -1804.491235778
Atomization free energy at 298.15 K (kcal/mol): -1658.4410260641