Molecule SMILES: C1COCC(=O)OC=N1
Rotational constants A, B, C (GHz): 2.46584, 1.72716, 1.26234
Dipole moment mu (Debye): 2.2024
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 998.9259
Zero-point vibrational energy (Hartree): 0.125161
Internal energy at 0 K (Hartree): -475.037898
Internal energy at 298.15 K (Hartree): -475.03029
Enthalpy at 298.15 K (Hartree): -475.029346
Free energy at 298.15 K (Hartree): -475.070268
Heat capacity at 298.15 K (cal/mol K): 28.473
Atomization energy at 0 K (kcal/mol): -1584.1646682611
Atomization energy at 298.15 K (kcal/mol): -1593.610561238
Atomization enthalpy at 298.15 K (kcal/mol): -1602.500481241
Atomization free energy at 298.15 K (kcal/mol): -1474.458524809