Molecule SMILES: OC1C2OCOC=NC12
Rotational constants A, B, C (GHz): 2.56082, 1.81441, 1.48814
Dipole moment mu (Debye): 2.7512
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 921.421
Zero-point vibrational energy (Hartree): 0.125841
Internal energy at 0 K (Hartree): -474.98891
Internal energy at 298.15 K (Hartree): -474.981615
Enthalpy at 298.15 K (Hartree): -474.980671
Free energy at 298.15 K (Hartree): -475.020697
Heat capacity at 298.15 K (cal/mol K): 28.276
Atomization energy at 0 K (kcal/mol): -1553.4242573691
Atomization energy at 298.15 K (kcal/mol): -1563.066560663
Atomization enthalpy at 298.15 K (kcal/mol): -1571.956480666
Atomization free energy at 298.15 K (kcal/mol): -1443.35227617