Molecule SMILES: COC1C2NC(=O)OC12
Rotational constants A, B, C (GHz): 2.69395, 1.57563, 1.32073
Dipole moment mu (Debye): 4.6225
Isotropic polarizability alpha (Bohr^3): 64.25
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1002.9021
Zero-point vibrational energy (Hartree): 0.124866
Internal energy at 0 K (Hartree): -475.03163
Internal energy at 298.15 K (Hartree): -475.023795
Enthalpy at 298.15 K (Hartree): -475.022851
Free energy at 298.15 K (Hartree): -475.064342
Heat capacity at 298.15 K (cal/mol K): 28.974
Atomization energy at 0 K (kcal/mol): -1580.2314418491
Atomization energy at 298.15 K (kcal/mol): -1589.534890283
Atomization enthalpy at 298.15 K (kcal/mol): -1598.424810286
Atomization free energy at 298.15 K (kcal/mol): -1470.7399064751