Molecule SMILES: CC1OCOC(=N)C1O
Rotational constants A, B, C (GHz): 2.00727, 1.96088, 1.20506
Dipole moment mu (Debye): 2.0472
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1055.4783
Zero-point vibrational energy (Hartree): 0.148229
Internal energy at 0 K (Hartree): -476.233967
Internal energy at 298.15 K (Hartree): -476.225586
Enthalpy at 298.15 K (Hartree): -476.224642
Free energy at 298.15 K (Hartree): -476.267099
Heat capacity at 298.15 K (cal/mol K): 31.897
Atomization energy at 0 K (kcal/mol): -1706.8571104681
Atomization energy at 298.15 K (kcal/mol): -1717.595044476
Atomization enthalpy at 298.15 K (kcal/mol): -1727.670956489
Atomization free energy at 298.15 K (kcal/mol): -1584.258167102