Molecule SMILES: C1OC2CN=C3OC1C23
Rotational constants A, B, C (GHz): 2.78803, 2.32955, 1.64048
Dipole moment mu (Debye): 3.8536
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 826.8154
Zero-point vibrational energy (Hartree): 0.127017
Internal energy at 0 K (Hartree): -437.849079
Internal energy at 298.15 K (Hartree): -437.84295
Enthalpy at 298.15 K (Hartree): -437.842006
Free energy at 298.15 K (Hartree): -437.879428
Heat capacity at 298.15 K (cal/mol K): 25.08
Atomization energy at 0 K (kcal/mol): -1602.3548991531
Atomization energy at 298.15 K (kcal/mol): -1612.72950545
Atomization enthalpy at 298.15 K (kcal/mol): -1621.619425453
Atomization free energy at 298.15 K (kcal/mol): -1491.636583684