Molecule SMILES: COC1OC(=N)CC1=O
Rotational constants A, B, C (GHz): 2.17398, 1.58266, 1.00708
Dipole moment mu (Debye): 2.3504
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1162.9882
Zero-point vibrational energy (Hartree): 0.122921
Internal energy at 0 K (Hartree): -475.046752
Internal energy at 298.15 K (Hartree): -475.038119
Enthalpy at 298.15 K (Hartree): -475.037175
Free energy at 298.15 K (Hartree): -475.081067
Heat capacity at 298.15 K (cal/mol K): 30.563
Atomization energy at 0 K (kcal/mol): -1589.7206329471
Atomization energy at 298.15 K (kcal/mol): -1598.523329199
Atomization enthalpy at 298.15 K (kcal/mol): -1607.413249202
Atomization free energy at 298.15 K (kcal/mol): -1481.2349945