Molecule SMILES: CC1=COC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.22714, 1.45483, 1.00899
Dipole moment mu (Debye): 3.2922
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1097.9634
Zero-point vibrational energy (Hartree): 0.100838
Internal energy at 0 K (Hartree): -473.887448
Internal energy at 298.15 K (Hartree): -473.879686
Enthalpy at 298.15 K (Hartree): -473.878742
Free energy at 298.15 K (Hartree): -473.920097
Heat capacity at 298.15 K (cal/mol K): 28.293
Atomization energy at 0 K (kcal/mol): -1490.0985591251
Atomization energy at 298.15 K (kcal/mol): -1497.6707102281
Atomization enthalpy at 298.15 K (kcal/mol): -1505.3746382211
Atomization free energy at 298.15 K (kcal/mol): -1393.938452456