Molecule SMILES: N=COCC1CCO1
Rotational constants A, B, C (GHz): 5.19854, 1.13806, 0.98821
Dipole moment mu (Debye): 4.6383
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1170.1818
Zero-point vibrational energy (Hartree): 0.142044
Internal energy at 0 K (Hartree): -400.970405
Internal energy at 298.15 K (Hartree): -400.962192
Enthalpy at 298.15 K (Hartree): -400.961248
Free energy at 298.15 K (Hartree): -401.004341
Heat capacity at 298.15 K (cal/mol K): 28.362
Atomization energy at 0 K (kcal/mol): -1581.9934871211
Atomization energy at 298.15 K (kcal/mol): -1591.948289897
Atomization enthalpy at 298.15 K (kcal/mol): -1601.431833414
Atomization free energy at 298.15 K (kcal/mol): -1469.282203068