Molecule SMILES: CC12OC(=N)OC1C2O
Rotational constants A, B, C (GHz): 2.54615, 1.65883, 1.36564
Dipole moment mu (Debye): 3.8331
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 992.6149
Zero-point vibrational energy (Hartree): 0.123238
Internal energy at 0 K (Hartree): -475.015055
Internal energy at 298.15 K (Hartree): -475.006834
Enthalpy at 298.15 K (Hartree): -475.00589
Free energy at 298.15 K (Hartree): -475.047769
Heat capacity at 298.15 K (cal/mol K): 30.724
Atomization energy at 0 K (kcal/mol): -1569.8304801741
Atomization energy at 298.15 K (kcal/mol): -1578.891710134
Atomization enthalpy at 298.15 K (kcal/mol): -1587.781630137
Atomization free energy at 298.15 K (kcal/mol): -1460.3401998181