Molecule SMILES: CC12C3C4OC1CN2C34
Rotational constants A, B, C (GHz): 2.70175, 2.09104, 1.86918
Dipole moment mu (Debye): 0.8798
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 853.4791
Zero-point vibrational energy (Hartree): 0.149487
Internal energy at 0 K (Hartree): -401.881906
Internal energy at 298.15 K (Hartree): -401.875357
Enthalpy at 298.15 K (Hartree): -401.874413
Free energy at 298.15 K (Hartree): -401.912335
Heat capacity at 298.15 K (cal/mol K): 27.671
Atomization energy at 0 K (kcal/mol): -1759.2873699451
Atomization energy at 298.15 K (kcal/mol): -1771.176155459
Atomization enthalpy at 298.15 K (kcal/mol): -1781.252067472
Atomization free energy at 298.15 K (kcal/mol): -1635.504317096