Molecule SMILES: O=COC1COC=NC1
Rotational constants A, B, C (GHz): 4.7049, 0.89406, 0.78713
Dipole moment mu (Debye): 2.4253
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1369.3728
Zero-point vibrational energy (Hartree): 0.124923
Internal energy at 0 K (Hartree): -475.050041
Internal energy at 298.15 K (Hartree): -475.041886
Enthalpy at 298.15 K (Hartree): -475.040942
Free energy at 298.15 K (Hartree): -475.084144
Heat capacity at 298.15 K (cal/mol K): 28.663
Atomization energy at 0 K (kcal/mol): -1591.7845100481
Atomization energy at 298.15 K (kcal/mol): -1600.887155602
Atomization enthalpy at 298.15 K (kcal/mol): -1609.777075605
Atomization free energy at 298.15 K (kcal/mol): -1483.165839693