Molecule SMILES: CN=C1OCCC2OC12
Rotational constants A, B, C (GHz): 3.19082, 1.36357, 1.04121
Dipole moment mu (Debye): 3.2917
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1164.9267
Zero-point vibrational energy (Hartree): 0.148276
Internal energy at 0 K (Hartree): -439.074569
Internal energy at 298.15 K (Hartree): -439.066356
Enthalpy at 298.15 K (Hartree): -439.065412
Free energy at 298.15 K (Hartree): -439.10777
Heat capacity at 298.15 K (cal/mol K): 30.434
Atomization energy at 0 K (kcal/mol): -1743.509283649
Atomization energy at 298.15 K (kcal/mol): -1754.353266678
Atomization enthalpy at 298.15 K (kcal/mol): -1764.429178691
Atomization free energy at 298.15 K (kcal/mol): -1621.209662076