Molecule SMILES: CC12COC=NC1CO2
Rotational constants A, B, C (GHz): 2.55829, 1.77649, 1.37903
Dipole moment mu (Debye): 0.8357
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 983.569
Zero-point vibrational energy (Hartree): 0.148882
Internal energy at 0 K (Hartree): -439.079742
Internal energy at 298.15 K (Hartree): -439.072018
Enthalpy at 298.15 K (Hartree): -439.071073
Free energy at 298.15 K (Hartree): -439.111857
Heat capacity at 298.15 K (cal/mol K): 29.731
Atomization energy at 0 K (kcal/mol): -1746.7553877061
Atomization energy at 298.15 K (kcal/mol): -1757.906222636
Atomization enthalpy at 298.15 K (kcal/mol): -1767.98150714
Atomization free energy at 298.15 K (kcal/mol): -1623.774291359