Molecule SMILES: OCC1C2OC(=N)C12O
Rotational constants A, B, C (GHz): 2.62693, 1.28098, 1.08445
Dipole moment mu (Debye): 2.2974
Isotropic polarizability alpha (Bohr^3): 66.66
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1142.1893
Zero-point vibrational energy (Hartree): 0.122822
Internal energy at 0 K (Hartree): -474.972095
Internal energy at 298.15 K (Hartree): -474.963467
Enthalpy at 298.15 K (Hartree): -474.962523
Free energy at 298.15 K (Hartree): -475.005682
Heat capacity at 298.15 K (cal/mol K): 31.911
Atomization energy at 0 K (kcal/mol): -1542.8726935341
Atomization energy at 298.15 K (kcal/mol): -1551.678527331
Atomization enthalpy at 298.15 K (kcal/mol): -1560.568447334
Atomization free energy at 298.15 K (kcal/mol): -1433.930228535