Molecule SMILES: CC12C3C4COC1C4N23
Rotational constants A, B, C (GHz): 3.05572, 1.89692, 1.59733
Dipole moment mu (Debye): 1.105
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 902.0857
Zero-point vibrational energy (Hartree): 0.14991
Internal energy at 0 K (Hartree): -401.897441
Internal energy at 298.15 K (Hartree): -401.890697
Enthalpy at 298.15 K (Hartree): -401.889752
Free energy at 298.15 K (Hartree): -401.928283
Heat capacity at 298.15 K (cal/mol K): 27.498
Atomization energy at 0 K (kcal/mol): -1769.0357222601
Atomization energy at 298.15 K (kcal/mol): -1780.8021435191
Atomization enthalpy at 298.15 K (kcal/mol): -1790.877428023
Atomization free energy at 298.15 K (kcal/mol): -1645.5118306281