Molecule SMILES: CN=C1OCOCC1C
Rotational constants A, B, C (GHz): 2.59709, 1.38681, 1.04934
Dipole moment mu (Debye): 1.3556
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1212.0438
Zero-point vibrational energy (Hartree): 0.171253
Internal energy at 0 K (Hartree): -440.29637
Internal energy at 298.15 K (Hartree): -440.287206
Enthalpy at 298.15 K (Hartree): -440.286261
Free energy at 298.15 K (Hartree): -440.33057
Heat capacity at 298.15 K (cal/mol K): 33.401
Atomization energy at 0 K (kcal/mol): -1882.3487874441
Atomization energy at 298.15 K (kcal/mol): -1894.373114902
Atomization enthalpy at 298.15 K (kcal/mol): -1905.634391416
Atomization free energy at 298.15 K (kcal/mol): -1747.30508559