Molecule SMILES: OC1C2OC(=N)C12O
Rotational constants A, B, C (GHz): 2.7581, 2.26005, 1.69902
Dipole moment mu (Debye): 1.4855
Isotropic polarizability alpha (Bohr^3): 55.48
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 783.7146
Zero-point vibrational energy (Hartree): 0.094145
Internal energy at 0 K (Hartree): -435.6832
Internal energy at 298.15 K (Hartree): -435.676038
Enthalpy at 298.15 K (Hartree): -435.675094
Free energy at 298.15 K (Hartree): -435.714319
Heat capacity at 298.15 K (cal/mol K): 27.019
Atomization energy at 0 K (kcal/mol): -1265.7791518411
Atomization energy at 298.15 K (kcal/mol): -1272.838628091
Atomization enthalpy at 298.15 K (kcal/mol): -1279.950187588
Atomization free energy at 298.15 K (kcal/mol): -1177.786074807