Molecule SMILES: CCOC1CNC1=O
Rotational constants A, B, C (GHz): 3.96949, 1.30868, 1.05712
Dipole moment mu (Debye): 2.6508
Isotropic polarizability alpha (Bohr^3): 66.35
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1127.6265
Zero-point vibrational energy (Hartree): 0.141441
Internal energy at 0 K (Hartree): -401.010015
Internal energy at 298.15 K (Hartree): -401.001504
Enthalpy at 298.15 K (Hartree): -401.000559
Free energy at 298.15 K (Hartree): -401.043742
Heat capacity at 298.15 K (cal/mol K): 29.764
Atomization energy at 0 K (kcal/mol): -1606.8491186111
Atomization energy at 298.15 K (kcal/mol): -1616.616923705
Atomization enthalpy at 298.15 K (kcal/mol): -1626.099839713
Atomization free energy at 298.15 K (kcal/mol): -1494.006685177