Molecule SMILES: C1CCOC(=NC1)C=O
Rotational constants A, B, C (GHz): 3.25534, 1.21476, 0.92819
Dipole moment mu (Debye): 4.0458
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1243.4999
Zero-point vibrational energy (Hartree): 0.148306
Internal energy at 0 K (Hartree): -439.102189
Internal energy at 298.15 K (Hartree): -439.093826
Enthalpy at 298.15 K (Hartree): -439.092882
Free energy at 298.15 K (Hartree): -439.135903
Heat capacity at 298.15 K (cal/mol K): 30.566
Atomization energy at 0 K (kcal/mol): -1760.8410822291
Atomization energy at 298.15 K (kcal/mol): -1771.590938908
Atomization enthalpy at 298.15 K (kcal/mol): -1781.666850921
Atomization free energy at 298.15 K (kcal/mol): -1638.863372773