Molecule SMILES: CC12OC(=N)C1(O)C2O
Rotational constants A, B, C (GHz): 2.44079, 1.57354, 1.23782
Dipole moment mu (Debye): 0.8805
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1044.0283
Zero-point vibrational energy (Hartree): 0.121728
Internal energy at 0 K (Hartree): -474.983107
Internal energy at 298.15 K (Hartree): -474.974208
Enthalpy at 298.15 K (Hartree): -474.973264
Free energy at 298.15 K (Hartree): -475.016252
Heat capacity at 298.15 K (cal/mol K): 33.091
Atomization energy at 0 K (kcal/mol): -1549.7828226421
Atomization energy at 298.15 K (kcal/mol): -1558.4186015
Atomization enthalpy at 298.15 K (kcal/mol): -1567.308521503
Atomization free energy at 298.15 K (kcal/mol): -1440.5629986651