Molecule SMILES: OC1C2N=COC(=O)C12
Rotational constants A, B, C (GHz): 2.53857, 1.8605, 1.48201
Dipole moment mu (Debye): 3.5929
Isotropic polarizability alpha (Bohr^3): 62.62
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 895.5488
Zero-point vibrational energy (Hartree): 0.101674
Internal energy at 0 K (Hartree): -473.843082
Internal energy at 298.15 K (Hartree): -473.835846
Enthalpy at 298.15 K (Hartree): -473.834902
Free energy at 298.15 K (Hartree): -473.874884
Heat capacity at 298.15 K (cal/mol K): 27.184
Atomization energy at 0 K (kcal/mol): -1462.258494831
Atomization energy at 298.15 K (kcal/mol): -1470.1607156681
Atomization enthalpy at 298.15 K (kcal/mol): -1477.864643661
Atomization free energy at 298.15 K (kcal/mol): -1365.566888039