Molecule SMILES: CC12OC(=N)C3NC1C23
Rotational constants A, B, C (GHz): 2.88746, 1.84652, 1.34408
Dipole moment mu (Debye): 3.8748
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 964.4917
Zero-point vibrational energy (Hartree): 0.137603
Internal energy at 0 K (Hartree): -417.967581
Internal energy at 298.15 K (Hartree): -417.960482
Enthalpy at 298.15 K (Hartree): -417.959538
Free energy at 298.15 K (Hartree): -417.998759
Heat capacity at 298.15 K (cal/mol K): 28.767
Atomization energy at 0 K (kcal/mol): -1664.445032176
Atomization energy at 298.15 K (kcal/mol): -1675.0995074871
Atomization enthalpy at 298.15 K (kcal/mol): -1684.582423495
Atomization free energy at 298.15 K (kcal/mol): -1547.509357535