Molecule SMILES: COCCC(=O)OC=N
Rotational constants A, B, C (GHz): 7.22948, 0.56087, 0.52559
Dipole moment mu (Debye): 1.7632
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 2043.0061
Zero-point vibrational energy (Hartree): 0.144721
Internal energy at 0 K (Hartree): -476.242988
Internal energy at 298.15 K (Hartree): -476.232671
Enthalpy at 298.15 K (Hartree): -476.231727
Free energy at 298.15 K (Hartree): -476.280066
Heat capacity at 298.15 K (cal/mol K): 34.174
Atomization energy at 0 K (kcal/mol): -1712.5178691571
Atomization energy at 298.15 K (kcal/mol): -1722.0409457411
Atomization enthalpy at 298.15 K (kcal/mol): -1732.116857754
Atomization free energy at 298.15 K (kcal/mol): -1592.395076305