Molecule SMILES: CN=C1OCOC1CO
Rotational constants A, B, C (GHz): 2.76161, 1.19744, 0.89909
Dipole moment mu (Debye): 2.3922
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1297.2577
Zero-point vibrational energy (Hartree): 0.147078
Internal energy at 0 K (Hartree): -476.22256
Internal energy at 298.15 K (Hartree): -476.213234
Enthalpy at 298.15 K (Hartree): -476.21229
Free energy at 298.15 K (Hartree): -476.257611
Heat capacity at 298.15 K (cal/mol K): 32.431
Atomization energy at 0 K (kcal/mol): -1699.699115305
Atomization energy at 298.15 K (kcal/mol): -1709.844053308
Atomization enthalpy at 298.15 K (kcal/mol): -1719.919965321
Atomization free energy at 298.15 K (kcal/mol): -1578.30436171