Molecule SMILES: O=C1OC=NC2CC2O1
Rotational constants A, B, C (GHz): 3.10474, 1.70811, 1.18519
Dipole moment mu (Debye): 3.162
Isotropic polarizability alpha (Bohr^3): 63.72
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 970.9989
Zero-point vibrational energy (Hartree): 0.101497
Internal energy at 0 K (Hartree): -473.832658
Internal energy at 298.15 K (Hartree): -473.82563
Enthalpy at 298.15 K (Hartree): -473.824686
Free energy at 298.15 K (Hartree): -473.864708
Heat capacity at 298.15 K (cal/mol K): 26.257
Atomization energy at 0 K (kcal/mol): -1455.717341015
Atomization energy at 298.15 K (kcal/mol): -1463.7500837241
Atomization enthalpy at 298.15 K (kcal/mol): -1471.454011717
Atomization free energy at 298.15 K (kcal/mol): -1359.181356455