Molecule SMILES: O=C1NC2C=CCOC12
Rotational constants A, B, C (GHz): 3.37199, 1.49421, 1.13918
Dipole moment mu (Debye): 4.8319
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1038.4687
Zero-point vibrational energy (Hartree): 0.125825
Internal energy at 0 K (Hartree): -437.897208
Internal energy at 298.15 K (Hartree): -437.889854
Enthalpy at 298.15 K (Hartree): -437.88891
Free energy at 298.15 K (Hartree): -437.929316
Heat capacity at 298.15 K (cal/mol K): 27.987
Atomization energy at 0 K (kcal/mol): -1632.556279814
Atomization energy at 298.15 K (kcal/mol): -1642.162187586
Atomization enthalpy at 298.15 K (kcal/mol): -1651.052107589
Atomization free energy at 298.15 K (kcal/mol): -1522.941752676