Molecule SMILES: C1C=C(COC=N1)C=O
Rotational constants A, B, C (GHz): 3.37671, 1.21806, 0.92128
Dipole moment mu (Debye): 2.313
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0646
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1202.7631
Zero-point vibrational energy (Hartree): 0.124684
Internal energy at 0 K (Hartree): -437.896385
Internal energy at 298.15 K (Hartree): -437.888339
Enthalpy at 298.15 K (Hartree): -437.887394
Free energy at 298.15 K (Hartree): -437.929858
Heat capacity at 298.15 K (cal/mol K): 28.903
Atomization energy at 0 K (kcal/mol): -1632.0398399071
Atomization energy at 298.15 K (kcal/mol): -1641.211511451
Atomization enthalpy at 298.15 K (kcal/mol): -1650.100803945
Atomization free energy at 298.15 K (kcal/mol): -1523.281862554