Molecule SMILES: OC12COC(C1)OC2=N
Rotational constants A, B, C (GHz): 2.54524, 1.98646, 1.51402
Dipole moment mu (Debye): 1.4059
Isotropic polarizability alpha (Bohr^3): 64.31
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 894.2763
Zero-point vibrational energy (Hartree): 0.126464
Internal energy at 0 K (Hartree): -475.040797
Internal energy at 298.15 K (Hartree): -475.03393
Enthalpy at 298.15 K (Hartree): -475.032986
Free energy at 298.15 K (Hartree): -475.071736
Heat capacity at 298.15 K (cal/mol K): 27.964
Atomization energy at 0 K (kcal/mol): -1585.9838168521
Atomization energy at 298.15 K (kcal/mol): -1595.894693998
Atomization enthalpy at 298.15 K (kcal/mol): -1604.784614001
Atomization free energy at 298.15 K (kcal/mol): -1475.379708021