Molecule SMILES: OC1C2OC2C1OC=N
Rotational constants A, B, C (GHz): 3.42854, 1.19745, 1.04352
Dipole moment mu (Debye): 4.2458
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1146.8323
Zero-point vibrational energy (Hartree): 0.123243
Internal energy at 0 K (Hartree): -474.963901
Internal energy at 298.15 K (Hartree): -474.955703
Enthalpy at 298.15 K (Hartree): -474.954759
Free energy at 298.15 K (Hartree): -474.997415
Heat capacity at 298.15 K (cal/mol K): 29.888
Atomization energy at 0 K (kcal/mol): -1537.7308847881
Atomization energy at 298.15 K (kcal/mol): -1546.8065474551
Atomization enthalpy at 298.15 K (kcal/mol): -1555.6964674581
Atomization free energy at 298.15 K (kcal/mol): -1428.742611632