Molecule SMILES: O=CCOC1CNC1=O
Rotational constants A, B, C (GHz): 3.89637, 0.83004, 0.71914
Dipole moment mu (Debye): 4.8636
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1496.4413
Zero-point vibrational energy (Hartree): 0.121936
Internal energy at 0 K (Hartree): -475.028299
Internal energy at 298.15 K (Hartree): -475.019116
Enthalpy at 298.15 K (Hartree): -475.018172
Free energy at 298.15 K (Hartree): -475.064099
Heat capacity at 298.15 K (cal/mol K): 31.021
Atomization energy at 0 K (kcal/mol): -1578.1412093701
Atomization energy at 298.15 K (kcal/mol): -1586.598775672
Atomization enthalpy at 298.15 K (kcal/mol): -1595.488695675
Atomization free energy at 298.15 K (kcal/mol): -1470.587421788