Molecule SMILES: CC12C3C4OCC1C4N23
Rotational constants A, B, C (GHz): 3.11812, 1.86376, 1.58694
Dipole moment mu (Debye): 1.3995
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 903.1758
Zero-point vibrational energy (Hartree): 0.149926
Internal energy at 0 K (Hartree): -401.897358
Internal energy at 298.15 K (Hartree): -401.890649
Enthalpy at 298.15 K (Hartree): -401.889705
Free energy at 298.15 K (Hartree): -401.928148
Heat capacity at 298.15 K (cal/mol K): 27.47
Atomization energy at 0 K (kcal/mol): -1768.9836390131
Atomization energy at 298.15 K (kcal/mol): -1780.772023087
Atomization enthalpy at 298.15 K (kcal/mol): -1790.8479351
Atomization free energy at 298.15 K (kcal/mol): -1645.4271169131