Molecule SMILES: OC12COCC1OC2=N
Rotational constants A, B, C (GHz): 2.55856, 1.69552, 1.41541
Dipole moment mu (Debye): 1.96
Isotropic polarizability alpha (Bohr^3): 65.5
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 959.7845
Zero-point vibrational energy (Hartree): 0.124825
Internal energy at 0 K (Hartree): -475.017434
Internal energy at 298.15 K (Hartree): -475.009715
Enthalpy at 298.15 K (Hartree): -475.008771
Free energy at 298.15 K (Hartree): -475.049666
Heat capacity at 298.15 K (cal/mol K): 29.127
Atomization energy at 0 K (kcal/mol): -1571.3233240851
Atomization energy at 298.15 K (kcal/mol): -1580.699563563
Atomization enthalpy at 298.15 K (kcal/mol): -1589.589483566
Atomization free energy at 298.15 K (kcal/mol): -1461.530584391