Molecule SMILES: CN=C1OC2OC1C=C2
Rotational constants A, B, C (GHz): 3.76465, 1.37767, 1.31052
Dipole moment mu (Debye): 2.0899
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1017.5326
Zero-point vibrational energy (Hartree): 0.125309
Internal energy at 0 K (Hartree): -437.875545
Internal energy at 298.15 K (Hartree): -437.868303
Enthalpy at 298.15 K (Hartree): -437.867359
Free energy at 298.15 K (Hartree): -437.907623
Heat capacity at 298.15 K (cal/mol K): 27.7
Atomization energy at 0 K (kcal/mol): -1618.962552347
Atomization energy at 298.15 K (kcal/mol): -1628.638741127
Atomization enthalpy at 298.15 K (kcal/mol): -1637.52866113
Atomization free energy at 298.15 K (kcal/mol): -1509.329199939