Molecule SMILES: OC1C2CN=C3OC1C23
Rotational constants A, B, C (GHz): 2.41818, 2.2974, 1.87555
Dipole moment mu (Debye): 3.4264
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 813.7247
Zero-point vibrational energy (Hartree): 0.126225
Internal energy at 0 K (Hartree): -437.813797
Internal energy at 298.15 K (Hartree): -437.807411
Enthalpy at 298.15 K (Hartree): -437.806467
Free energy at 298.15 K (Hartree): -437.844213
Heat capacity at 298.15 K (cal/mol K): 26.471
Atomization energy at 0 K (kcal/mol): -1580.2151266151
Atomization energy at 298.15 K (kcal/mol): -1590.428463099
Atomization enthalpy at 298.15 K (kcal/mol): -1599.318383102
Atomization free energy at 298.15 K (kcal/mol): -1469.538854249