Molecule SMILES: OCC1C2COC(=N)C12
Rotational constants A, B, C (GHz): 2.26293, 1.65809, 1.26139
Dipole moment mu (Debye): 3.5852
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1052.4397
Zero-point vibrational energy (Hartree): 0.149586
Internal energy at 0 K (Hartree): -439.084755
Internal energy at 298.15 K (Hartree): -439.076737
Enthalpy at 298.15 K (Hartree): -439.075792
Free energy at 298.15 K (Hartree): -439.117812
Heat capacity at 298.15 K (cal/mol K): 30.463
Atomization energy at 0 K (kcal/mol): -1749.901090323
Atomization energy at 298.15 K (kcal/mol): -1760.867437607
Atomization enthalpy at 298.15 K (kcal/mol): -1770.942722111
Atomization free energy at 298.15 K (kcal/mol): -1627.511107454